2020 |
Herrera, B A; Bruna, T C; Sierpe, R A; Lang, E P; Urzúa, M; Flores, M I; Jara, P; Yutronic, N A Surface Functionalized with Per-(6-Amino-6-Deoxy)-Β-Cyclodextrin for Potential Organic Pollutant Removal from Water Artículo de revista Carbohydrate Polymers, 233 (7), pp. 115865, 2020, ISSN: 0144-8617. Resumen | Enlaces | BibTeX | Etiquetas: activity, calculations, cyclodextrin, Surface Functionalized @article{RN75, title = {A Surface Functionalized with Per-(6-Amino-6-Deoxy)-Β-Cyclodextrin for Potential Organic Pollutant Removal from Water}, author = {B A Herrera and T C Bruna and R A Sierpe and E P Lang and M. Urz\'{u}a and M I Flores and P. Jara and N. Yutronic}, url = {http://www.sciencedirect.com/science/article/pii/S0144861720300394}, doi = {https://doi.org/10.1016/j.carbpol.2020.115865}, issn = {0144-8617}, year = {2020}, date = {2020-01-01}, journal = {Carbohydrate Polymers}, volume = {233}, number = {7}, pages = {115865}, publisher = {2012 Elsevier Inc.}, abstract = {In this work, we present a solid silicon substrate functionalized with modified β-cyclodextrin monolayers as an optimal surface for organic contaminant uptake. The inclusion and capture of three potential pollutants, 4-chlorophenoxyacetic acid, 4-aminobenzoic acid and phenylethylamine, were studied. 1H-NMR and ROESY studies revealed the complete inclusion and details of the conformational orientation of the three guests in the per-(6-amino-6-deoxy)-β-cyclodextrin matrix, forming three new inclusion complexes that have not yet been reported. Capture assays for the guests were carried out by immersing the substrates in an aqueous pollutant solution and by measuring the UV\textendashvis spectra. This substrate showed a high sorption capacity at equilibrium, between 2.5 × 10−5 and 6.0 × 10−5 mmol/substrate, for the studied pollutants. In addition, this surface can be reused four times with an efficiency equal to the initial use. Therefore, it could be a versatile platform that could be applied for the capture of other organic pollutants from water.}, keywords = {activity, calculations, cyclodextrin, Surface Functionalized}, pubstate = {published}, tppubtype = {article} } In this work, we present a solid silicon substrate functionalized with modified β-cyclodextrin monolayers as an optimal surface for organic contaminant uptake. The inclusion and capture of three potential pollutants, 4-chlorophenoxyacetic acid, 4-aminobenzoic acid and phenylethylamine, were studied. 1H-NMR and ROESY studies revealed the complete inclusion and details of the conformational orientation of the three guests in the per-(6-amino-6-deoxy)-β-cyclodextrin matrix, forming three new inclusion complexes that have not yet been reported. Capture assays for the guests were carried out by immersing the substrates in an aqueous pollutant solution and by measuring the UV–vis spectra. This substrate showed a high sorption capacity at equilibrium, between 2.5 × 10−5 and 6.0 × 10−5 mmol/substrate, for the studied pollutants. In addition, this surface can be reused four times with an efficiency equal to the initial use. Therefore, it could be a versatile platform that could be applied for the capture of other organic pollutants from water. |
2017 |
Orellana, C; Mendizabal, F; González, G; Miranda-Rojas, S; Barrientos-Poblete, L Palmitic Acid and Hexadecylamine Molecules Assdsorbed on Titania Surface in Hybrid Composites. Effect of Surfactants Using Density Functional Theory Artículo de revista Computational and Theoretical Chemistry, 1110 , pp. 50-59, 2017, ISSN: 2210-271x. Resumen | Enlaces | BibTeX | Etiquetas: basis-sets, bsse, calculations, catalysis, clusters, compounds, dft dft, dioxide dispersion enzymatic hexadecylamine, hydrogen-bonds, interactions, laminar n-body noncovalent palmitic photocatalysis properties, sensitized solar-cells, spectroscopic strong term, tio2, titanium @article{orellana2017palmitic, title = {Palmitic Acid and Hexadecylamine Molecules Assdsorbed on Titania Surface in Hybrid Composites. Effect of Surfactants Using Density Functional Theory}, author = { C. Orellana and F. Mendizabal and G. Gonz\'{a}lez and S. Miranda-Rojas and L. Barrientos-Poblete}, url = {/brokenurl#<Go to ISI>://WOS:000401679900007}, doi = {10.1016/j.comptc.2017.04.006}, issn = {2210-271x}, year = {2017}, date = {2017-01-01}, journal = {Computational and Theoretical Chemistry}, volume = {1110}, pages = {50-59}, publisher = {2017 Elsevier B.V.}, abstract = {A complete theoretical characterization of the factors involved in the stabilization of hybrid laminar composites is reported, with the purpose of understanding the main interactions involved in the formation of these types of systems. The models were built using two different surfactants: hexadecylamine (HDA) and palmitic acid (PAc), on a cluster of titania (TiO2) which represents its anatase crystalline phase. We explored the relevance of the titania-surfactant and surfactant-surfactant interactions, and of the protonation state of the palmitic acid in the stabilization of the hybrid laminar composites. The results were rationalized using energy decomposition analysis (EDA) and the non-covalent interaction index (NIC). The interaction energies between HDA and the TiO2 surface without the contribution of the dispersion forces were -25 kcal/mol and -29 kcal/mol for the (1 0 0) and (1 01) surfaces, respectively. These results suggest the formation of a donor-acceptor bond between HDA-TiO2 allowing its stabilization. On the other hand, the interaction energy between PAc and the TiO2 (1 0 1) surface was about -45 kcal/mol without the dispersion term. Thus, the PAc-TiO2 model has a higher covalent character than the HDA-TiO2 interaction, as confirmed by the energy decomposition analyses. The results suggest new hybrid laminar composites which are better when carboxylic acid was used instead of amines. Therefore, the use of surfactants with the carboxyl functional group yielded more stable TiO2 hybrid composites. The interaction energy between surfactant chains was about -13 kcal/mol, confirming the importance of dispersion forces in the stabilization of these types of systems. The study of systems with palmitic acid was complemented by building some anionic models to show the importance of acid protons in those systems. However, when the acidic hydrogens were removed, the interaction energy between the PAc molecules considering the dispersion correction increased to 45 kcal/mol, with a highly repulsive character. These results suggest that the acid hydrogens of the PAc surfactants play a fundamental role in terms of correctly representing the carboxylic acid-TiO2 interface and the stabilization of the laminar hybrid composites.}, keywords = {basis-sets, bsse, calculations, catalysis, clusters, compounds, dft dft, dioxide dispersion enzymatic hexadecylamine, hydrogen-bonds, interactions, laminar n-body noncovalent palmitic photocatalysis properties, sensitized solar-cells, spectroscopic strong term, tio2, titanium}, pubstate = {published}, tppubtype = {article} } A complete theoretical characterization of the factors involved in the stabilization of hybrid laminar composites is reported, with the purpose of understanding the main interactions involved in the formation of these types of systems. The models were built using two different surfactants: hexadecylamine (HDA) and palmitic acid (PAc), on a cluster of titania (TiO2) which represents its anatase crystalline phase. We explored the relevance of the titania-surfactant and surfactant-surfactant interactions, and of the protonation state of the palmitic acid in the stabilization of the hybrid laminar composites. The results were rationalized using energy decomposition analysis (EDA) and the non-covalent interaction index (NIC). The interaction energies between HDA and the TiO2 surface without the contribution of the dispersion forces were -25 kcal/mol and -29 kcal/mol for the (1 0 0) and (1 01) surfaces, respectively. These results suggest the formation of a donor-acceptor bond between HDA-TiO2 allowing its stabilization. On the other hand, the interaction energy between PAc and the TiO2 (1 0 1) surface was about -45 kcal/mol without the dispersion term. Thus, the PAc-TiO2 model has a higher covalent character than the HDA-TiO2 interaction, as confirmed by the energy decomposition analyses. The results suggest new hybrid laminar composites which are better when carboxylic acid was used instead of amines. Therefore, the use of surfactants with the carboxyl functional group yielded more stable TiO2 hybrid composites. The interaction energy between surfactant chains was about -13 kcal/mol, confirming the importance of dispersion forces in the stabilization of these types of systems. The study of systems with palmitic acid was complemented by building some anionic models to show the importance of acid protons in those systems. However, when the acidic hydrogens were removed, the interaction energy between the PAc molecules considering the dispersion correction increased to 45 kcal/mol, with a highly repulsive character. These results suggest that the acid hydrogens of the PAc surfactants play a fundamental role in terms of correctly representing the carboxylic acid-TiO2 interface and the stabilization of the laminar hybrid composites. |
Almodovar, I; Rezende, M C; Cassels, B K; Garcia-Arriagada, M Theoretical Insights into the Regioselectivity of a Pictet-Spengler Reaction: Transition State Structures Leading to Salsolinol and Isosalsolinol Artículo de revista Journal of Physical Organic Chemistry, 30 (8), 2017, ISSN: 0894-3230. Resumen | Enlaces | BibTeX | Etiquetas: borylation, calculations, catalyzed condensation, density-functional-approach, derivatives dft dopamine, frontier-electron isosalsolinol, mechanism, norcoclaurine of pictet-spengler regioselectivity, salsolinol, synthase, tautomerism, theory @article{RN343, title = {Theoretical Insights into the Regioselectivity of a Pictet-Spengler Reaction: Transition State Structures Leading to Salsolinol and Isosalsolinol}, author = { I. Almodovar and M.C. Rezende and B.K. Cassels and M. Garcia-Arriagada}, url = {/brokenurl#<Go to ISI>://WOS:000406979900005}, doi = {10.1002/poc.3666}, issn = {0894-3230}, year = {2017}, date = {2017-01-01}, journal = {Journal of Physical Organic Chemistry}, volume = {30}, number = {8}, abstract = {The mechanism of the cyclization step of the Pictet-Spengler reaction between acetaldehyde and dopamine to give salsolinol and isosalsolinol was studied computationally, using density functional theory. The preferential formation in acidic media of salsolinol, the product of para-cyclization, and the requirement of a neutral pH for the formation of the ortho-cyclized isosalsolinol are explained in terms of 2 different mechanistic routes with an iminium ion or a phenolate-iminium zwitterion as starting reactants.}, keywords = {borylation, calculations, catalyzed condensation, density-functional-approach, derivatives dft dopamine, frontier-electron isosalsolinol, mechanism, norcoclaurine of pictet-spengler regioselectivity, salsolinol, synthase, tautomerism, theory}, pubstate = {published}, tppubtype = {article} } The mechanism of the cyclization step of the Pictet-Spengler reaction between acetaldehyde and dopamine to give salsolinol and isosalsolinol was studied computationally, using density functional theory. The preferential formation in acidic media of salsolinol, the product of para-cyclization, and the requirement of a neutral pH for the formation of the ortho-cyclized isosalsolinol are explained in terms of 2 different mechanistic routes with an iminium ion or a phenolate-iminium zwitterion as starting reactants. |
2016 |
Aliaga, A E; Leyton, P; Clavijo, E; Campos-Vallette, M Fluorescence and Surface-Enhanced Vibrational Spectroscopies of Lawsone and Plumbagin Artículo de revista Spectroscopy Letters, 49 (5), pp. 326-335, 2016, ISSN: 0038-7010. Resumen | Enlaces | BibTeX | Etiquetas: behavior, calculations, enhanced fluorescence, infrared-absorption, lawsone, nanoparticles, plumbagin, quinones raman raman-scattering, reduction, scattering, selection, sers, silver spectrum, surface theoretical @article{RN318, title = {Fluorescence and Surface-Enhanced Vibrational Spectroscopies of Lawsone and Plumbagin}, author = { A.E. Aliaga and P. Leyton and E. Clavijo and M. Campos-Vallette}, url = {/brokenurl#<Go to ISI>://WOS:000405754400002}, doi = {10.1080/00387010.2016.1146772}, issn = {0038-7010}, year = {2016}, date = {2016-01-01}, journal = {Spectroscopy Letters}, volume = {49}, number = {5}, pages = {326-335}, abstract = {The natural dyes lawsone and plumbagin (1,4-naphthoquinones) were studied by using fluorescence, Raman, infrared (IR), surface-enhanced Raman scattering (SERS), and surface-enhanced IR absorption. From the absorption spectrum, it was possible to infer that the enol-lawsone tautomer concentration decreases in silver colloidal solution. Plumbagin dimers, both in water and in silver colloidal solution, were identified from the fluorescence band profile and surface-SERS spectrum. The SERS spectrum of lawsone was obtained by using silver colloidal solution after 12-hour settle; the keto and enol lawsone silver colloid interaction occurs. The assignment of Raman and IR bands of both dyes was calculated with density functional theory calculations. Only a monomeric structure of lawsone interacting with a silver cluster model was predicted. The monomer adopts a nearly coplanar orientation onto the silver surface; the shortest distance is 3.2 angstrom, suggesting an electrostatic interaction.}, keywords = {behavior, calculations, enhanced fluorescence, infrared-absorption, lawsone, nanoparticles, plumbagin, quinones raman raman-scattering, reduction, scattering, selection, sers, silver spectrum, surface theoretical}, pubstate = {published}, tppubtype = {article} } The natural dyes lawsone and plumbagin (1,4-naphthoquinones) were studied by using fluorescence, Raman, infrared (IR), surface-enhanced Raman scattering (SERS), and surface-enhanced IR absorption. From the absorption spectrum, it was possible to infer that the enol-lawsone tautomer concentration decreases in silver colloidal solution. Plumbagin dimers, both in water and in silver colloidal solution, were identified from the fluorescence band profile and surface-SERS spectrum. The SERS spectrum of lawsone was obtained by using silver colloidal solution after 12-hour settle; the keto and enol lawsone silver colloid interaction occurs. The assignment of Raman and IR bands of both dyes was calculated with density functional theory calculations. Only a monomeric structure of lawsone interacting with a silver cluster model was predicted. The monomer adopts a nearly coplanar orientation onto the silver surface; the shortest distance is 3.2 angstrom, suggesting an electrostatic interaction. |
Garrido, C; Diaz-Fleming, G; Campos-Vallette, M Sers Spectrum of Gallic Acid Obtained from a Modified Silver Colloid Artículo de revista Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy, 163 , pp. 68-72, 2016, ISSN: 1386-1425. Resumen | Enlaces | BibTeX | Etiquetas: calculations, chemical colloid, dft enhanced gallic identification modified quantum raman-scattering, sers, silver @article{RN317, title = {Sers Spectrum of Gallic Acid Obtained from a Modified Silver Colloid}, author = { C. Garrido and G. Diaz-Fleming and M. Campos-Vallette}, url = {/brokenurl#<Go to ISI>://WOS:000375501500010}, doi = {10.1016/j.saa.2016.03.028}, issn = {1386-1425}, year = {2016}, date = {2016-01-01}, journal = {Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy}, volume = {163}, pages = {68-72}, publisher = {2016 Elsevier B.V.}, abstract = {Two different crystals of the gallic acid were microscopically separated from a p.a. commercial product. The Raman spectra analysis allowed distinguishing monomeric and dimeric structures. The vibrational wave numbers were computed using DFT quantum chemical calculations. The data obtained from wave number calculations are used to assign vibrational bands obtained in the Raman spectrum. The dimer, characterized as ellagic acid, involves the carboxyl and hydroxyl moieties. The Raman spectrum in Water solution of each species is dominated by the monomeric form. A low negatively charged Ag colloid allowed obtain to the best of our knowledge, the first surface enhanced Raman scattering (SERS) spectrum of the gallic acid. The possible electrophilic attacking sites of the title molecule are identified using MEP surface plot study and the orientation of the analyte on the metal surface is proposed tilted to the surface.}, keywords = {calculations, chemical colloid, dft enhanced gallic identification modified quantum raman-scattering, sers, silver}, pubstate = {published}, tppubtype = {article} } Two different crystals of the gallic acid were microscopically separated from a p.a. commercial product. The Raman spectra analysis allowed distinguishing monomeric and dimeric structures. The vibrational wave numbers were computed using DFT quantum chemical calculations. The data obtained from wave number calculations are used to assign vibrational bands obtained in the Raman spectrum. The dimer, characterized as ellagic acid, involves the carboxyl and hydroxyl moieties. The Raman spectrum in Water solution of each species is dominated by the monomeric form. A low negatively charged Ag colloid allowed obtain to the best of our knowledge, the first surface enhanced Raman scattering (SERS) spectrum of the gallic acid. The possible electrophilic attacking sites of the title molecule are identified using MEP surface plot study and the orientation of the analyte on the metal surface is proposed tilted to the surface. |
2015 |
Vera, A M; Carcamo, J J; Aliaga, A E; Gomez-Jeria, J S; Kogan, M J; Campos-Vallette, M Interaction of the Clpffd Peptide with Gold Nanospheres. A Raman, Surface Enhanced Raman Scattering and Theoretical Study Artículo de revista Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy, 134 , pp. 251-256, 2015, ISSN: 1386-1425. Resumen | Enlaces | BibTeX | Etiquetas: alzheimer-disease, anti-aggregation approximations, assemblies, beta-amyloid, calculations, clpffd extended hartree-fock htickel molecular-orbital nanoparticles, of peptide peptide, protein, sers, silver, spectroscopy, stability theories, theory type @article{RN262, title = {Interaction of the Clpffd Peptide with Gold Nanospheres. A Raman, Surface Enhanced Raman Scattering and Theoretical Study}, author = { A.M. Vera and J.J. Carcamo and A.E. Aliaga and J.S. Gomez-Jeria and M.J. Kogan and M. Campos-Vallette}, url = {/brokenurl#<Go to ISI>://WOS:000342718700034}, doi = {10.1016/j.saa.2014.06.116}, issn = {1386-1425}, year = {2015}, date = {2015-01-01}, journal = {Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy}, volume = {134}, pages = {251-256}, publisher = {2014 Elsevier B.V.}, abstract = {In a previous work we demonstrated that toxic aggregates of the protein beta-amyloid (ATA beta) involved in the Alzheimer's disease (AD) can be destabilized upon electromagnetic irradiation of the peptide Cys-Leu-Pro-Phe-Phe-Asp (CLPFFD) adsorbed on gold nanospheres (AuNSs). For a selective recognition of the therapeutic target (i.e. ATA beta) of AD by the conjugates peptide-nanoparticle it is relevant to understand how the interaction between attached ligands and nanoparticles occurs. In this work a surface enhanced Raman scattering spectroscopy (SERS) study of the interactions of CLPFFD with AuNSs of 10 nm average diameter was carried out. The SERS data suggest that phenylalanine displays its aromatic ring coplanar to the surface which is supported by theoretical data obtained from molecular mechanics (MM) and Extended Huckel Theory (EHT) calculations.}, keywords = {alzheimer-disease, anti-aggregation approximations, assemblies, beta-amyloid, calculations, clpffd extended hartree-fock htickel molecular-orbital nanoparticles, of peptide peptide, protein, sers, silver, spectroscopy, stability theories, theory type}, pubstate = {published}, tppubtype = {article} } In a previous work we demonstrated that toxic aggregates of the protein beta-amyloid (ATA beta) involved in the Alzheimer's disease (AD) can be destabilized upon electromagnetic irradiation of the peptide Cys-Leu-Pro-Phe-Phe-Asp (CLPFFD) adsorbed on gold nanospheres (AuNSs). For a selective recognition of the therapeutic target (i.e. ATA beta) of AD by the conjugates peptide-nanoparticle it is relevant to understand how the interaction between attached ligands and nanoparticles occurs. In this work a surface enhanced Raman scattering spectroscopy (SERS) study of the interactions of CLPFFD with AuNSs of 10 nm average diameter was carried out. The SERS data suggest that phenylalanine displays its aromatic ring coplanar to the surface which is supported by theoretical data obtained from molecular mechanics (MM) and Extended Huckel Theory (EHT) calculations. |
2012 |
Carcamo, J J; Aliaga, A E; Clavijo, E; Garrido, C; Gomez-Jeria, J S; Campos-Vallette, M Proline and Hydroxyproline Deposited on Silver Nanoparticles. A Raman, Sers and Theoretical Study Artículo de revista Journal of Raman Spectroscopy, 43 (6), pp. 750-755, 2012, ISSN: 0377-0486. Resumen | Enlaces | BibTeX | Etiquetas: amino-acids, approximations, calculations, l-proline, molecular-orbital raman raman, scattering, spectra spectroscopy, surface-enhanced theoretical theories, trans-4-hydroxy- @article{carcamo2012proline, title = {Proline and Hydroxyproline Deposited on Silver Nanoparticles. A Raman, Sers and Theoretical Study}, author = { J.J. Carcamo and A.E. Aliaga and E. Clavijo and C. Garrido and J.S. Gomez-Jeria and M. Campos-Vallette}, url = {/brokenurl#<Go to ISI>://WOS:000305391800012}, doi = {10.1002/jrs.3092}, issn = {0377-0486}, year = {2012}, date = {2012-01-01}, journal = {Journal of Raman Spectroscopy}, volume = {43}, number = {6}, pages = {750-755}, publisher = {2011 John Wiley & Sons, Ltd.}, abstract = {The Raman and surface-enhanced Raman scattering (SERS) spectra of l-proline (Pro) and trans-4-hydroxy- l-proline (Hyp) were recorded. SERS spectra were obtained on colloidal Ag prepared by reduction with hydroxylamine. Allowing sufficient time for Pro and Hyp to adjust in the colloidal solution resulted fundamentally in obtaining unique and reproducible SERS spectra. Hyp stabilizes on the surface more rapidly than Pro. The spectral analysis indicates that Pro interacts with the Ag surface through the carboxylate group. The interaction of Hyp with the metal surface occurs through the amino, methylene and carboxylate moieties of the molecule. The spectroscopic results are supported by quantum chemical calculations, performed using extended Huckel theory (EHT) of the title compounds interacting with an Ag cluster model. The assignment of the Raman bands was supported by a normal coordinate analysis performed through Becke, three-parameter, LeeYangParr/6-311?G*?+?calculations.}, keywords = {amino-acids, approximations, calculations, l-proline, molecular-orbital raman raman, scattering, spectra spectroscopy, surface-enhanced theoretical theories, trans-4-hydroxy-}, pubstate = {published}, tppubtype = {article} } The Raman and surface-enhanced Raman scattering (SERS) spectra of l-proline (Pro) and trans-4-hydroxy- l-proline (Hyp) were recorded. SERS spectra were obtained on colloidal Ag prepared by reduction with hydroxylamine. Allowing sufficient time for Pro and Hyp to adjust in the colloidal solution resulted fundamentally in obtaining unique and reproducible SERS spectra. Hyp stabilizes on the surface more rapidly than Pro. The spectral analysis indicates that Pro interacts with the Ag surface through the carboxylate group. The interaction of Hyp with the metal surface occurs through the amino, methylene and carboxylate moieties of the molecule. The spectroscopic results are supported by quantum chemical calculations, performed using extended Huckel theory (EHT) of the title compounds interacting with an Ag cluster model. The assignment of the Raman bands was supported by a normal coordinate analysis performed through Becke, three-parameter, LeeYangParr/6-311?G*?+?calculations. |
Diaz-Fleming, G; Celis, F; Aracena, A; Campos-Vallette, M; Aliaga, A E; Koch, R Vibrational and Scaled Quantum Chemical Study of O,O-Dimethyl S-Methylcarbamoylmethyl Phosphorodithioate, Dimethoate Artículo de revista Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy, 89 , pp. 222-230, 2012, ISSN: 1386-1425. Resumen | Enlaces | BibTeX | Etiquetas: analysis, assignment basis, calculations, compounds, coordinate dft dimethoate, field, force force-constants, gaussian-type infrared, infrared-spectra, methods, molecular-orbital monosubstituted normal organic-molecules, phosphorus raman, sqm @article{RN97, title = {Vibrational and Scaled Quantum Chemical Study of O,O-Dimethyl S-Methylcarbamoylmethyl Phosphorodithioate, Dimethoate}, author = { G. Diaz-Fleming and F. Celis and A. Aracena and M. Campos-Vallette and A.E. Aliaga and R. Koch}, url = {/brokenurl#<Go to ISI>://WOS:000301471600032}, doi = {10.1016/j.saa.2011.12.032}, issn = {1386-1425}, year = {2012}, date = {2012-01-01}, journal = {Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy}, volume = {89}, pages = {222-230}, publisher = {2011 Elsevier B.V.}, abstract = {Infrared and Raman spectra of O,O-dimethyl S-methylcarbamoylmethylphosphorodithioate, dimethoate, have been recorded. Density functional theory, DFT, with the B3LYP functional was used for the optimization of the ground state geometry and simulation of the infrared and Raman spectra of this molecule. Calculated geometrical parameters fit very well with the experimental ones. Based on the recorded data, the DFT results and a normal coordinate analysis based on a scaled quantum mechanical (SQM) force field approach, a complete vibrational assignment was made for the first time.}, keywords = {analysis, assignment basis, calculations, compounds, coordinate dft dimethoate, field, force force-constants, gaussian-type infrared, infrared-spectra, methods, molecular-orbital monosubstituted normal organic-molecules, phosphorus raman, sqm}, pubstate = {published}, tppubtype = {article} } Infrared and Raman spectra of O,O-dimethyl S-methylcarbamoylmethylphosphorodithioate, dimethoate, have been recorded. Density functional theory, DFT, with the B3LYP functional was used for the optimization of the ground state geometry and simulation of the infrared and Raman spectra of this molecule. Calculated geometrical parameters fit very well with the experimental ones. Based on the recorded data, the DFT results and a normal coordinate analysis based on a scaled quantum mechanical (SQM) force field approach, a complete vibrational assignment was made for the first time. |
2011 |
Diaz-Fleming, G; Celis, F; Campos-Vallette, M; Aliaga, A E; Escobar, M; Koch, R Raman, Infrared, Sers and Theoretical Study of 3-(1-Phenylpropan-2-Ylamino) Propanenitrile, Fenproporex Artículo de revista Journal of Raman Spectroscopy, 42 (7), pp. 1497-1504, 2011, ISSN: 0377-0486. Resumen | Enlaces | BibTeX | Etiquetas: calculations, density-functional dft elements, fenproporex, gold, infrared, raman, scattering, sers, silver, spectroscopy, surface-enhanced temperature theory @article{RN41f, title = {Raman, Infrared, Sers and Theoretical Study of 3-(1-Phenylpropan-2-Ylamino) Propanenitrile, Fenproporex}, author = { G. Diaz-Fleming and F. Celis and M. Campos-Vallette and A.E. Aliaga and M. Escobar and R. Koch}, url = {/brokenurl#<Go to ISI>://WOS:000293001000003}, doi = {10.1002/jrs.2882}, issn = {0377-0486}, year = {2011}, date = {2011-01-01}, journal = {Journal of Raman Spectroscopy}, volume = {42}, number = {7}, pages = {1497-1504}, publisher = {2011 John Wiley & Sons, Ltd.}, abstract = {Infrared, Raman and surface-enhanced Raman scattering (SERS) spectra of 3-(1-phenylpropan-2-ylamino) propanenitrile (fenproporex) have been recorded. Density functional theory (DFT) with the B3LYP functional was used for optimizations of ground state geometries and simulation of Raman and SERS vibrational spectra of this molecule. Bands of the vibrational spectra were assigned in detail. The comparison of SERS spectra obtained by using colloidal silver and gold nanoparticles with the corresponding Raman spectrum reveals enhancement and shifts in bands, suggesting a possible partial charge-transfer mechanism in the SERS effect. Information about the orientation of fenproporex on the nanometer-sized metal structures is also obtained.}, keywords = {calculations, density-functional dft elements, fenproporex, gold, infrared, raman, scattering, sers, silver, spectroscopy, surface-enhanced temperature theory}, pubstate = {published}, tppubtype = {article} } Infrared, Raman and surface-enhanced Raman scattering (SERS) spectra of 3-(1-phenylpropan-2-ylamino) propanenitrile (fenproporex) have been recorded. Density functional theory (DFT) with the B3LYP functional was used for optimizations of ground state geometries and simulation of Raman and SERS vibrational spectra of this molecule. Bands of the vibrational spectra were assigned in detail. The comparison of SERS spectra obtained by using colloidal silver and gold nanoparticles with the corresponding Raman spectrum reveals enhancement and shifts in bands, suggesting a possible partial charge-transfer mechanism in the SERS effect. Information about the orientation of fenproporex on the nanometer-sized metal structures is also obtained. |
Publicaciones 2011-2020
