Publicaciones 2011-2020

@article{RN419,
title = {How Meaningful Is the Halogen Bonding in 1-Ethyl-3-Methyl Imidazolium-Based Ionic Liquids for Co2 Capture?},
author = { L. Lodeiro and R. Contreras and R. Ormazabal-Toledo},
url = {/brokenurl#<Go to ISI>://WOS:000442437700011},
doi = {10.1021/acs.jpcb.8b04990},
issn = {1520-6106},
year = {2018},
date = {2018-01-01},
journal = {Journal of Physical Chemistry B},
volume = {122},
number = {32},
pages = {7907-7914},
abstract = {We report on several parameters that can be used to describe the 1-ethyl-3-methyl-4,5-(X-2)imidazolium cations (where X = H, Br, and I) within the Canongia-Lopez and Padua Force Field (CL&P) framework. Geometrical parameters like intramolecular distances and radial distribution functions are close to the experimental structure. Density values obtained with our force field are within the expected ones from CL&P calculations in related systems. This information is used to simulate through molecular dynamics the solubilization of CO2 by these ILs. For pure ILs, the addition of halides in position 4 and 5 promotes an enhanced hydrogen bond interaction at position 2 with the oxygen atoms in the anion. It is found that CO2 should be in the interstices of the anion-cation 3D network with longer distances than those found in other reports at ab initio levels, suggesting that halogen bond, if present, may be not the driving force interaction in these systems. Therefore, it seems that CO2 interacts linearly via an oxygen atom with the cation and with the anion through a pi-stacking or hydrogen-bonded fashions. Solvation enthalpies compare well with the experimental data, thereby suggesting that halogenated ILs dissolve more efficiently in CO2 than C(2)C(1)Im(+) derivatives. This result suggests that halogenated ILs can be considered as reliable candidates for CO2 capture.},
keywords = {atmospheric carbon-dioxide, co2, conversion, dynamics, field, hydrogen-bonds, mechanism molecular-force reactivity, solubility, solvents},
pubstate = {published},
tppubtype = {article}
}

@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}
}