An orbital and electron density analysis of weak interactions in ethanol-water, methanol-water, ethanol and methanol small clusters

Sol M. Mejía, Elizabeth Flórez, Fanor Mondragón

Resultado de la investigación: Contribución a una revistaArtículoInvestigaciónrevisión exhaustiva

6 Citas (Scopus)

Resumen

A computational study of (ethanol)n-water, n = 1 to 5 heteroclusters was carried out employing the B3LYP/6-31+G(d) approach. The molecular (MO) and atomic (AO) orbital analysis and the topological study of the electron density provided results that were successfully correlated. Results were compared with those obtained for (ethanol)n, (methanol)n, n = 1 to 6 clusters and (methanol)n-water, n = 1 to 5 heteroclusters. These systems showed the same trends observed in the (ethanol)n-water, n = 1 to 5 heteroclusters such as an O-O distance of 5 Å to which the O-H-O hydrogen bonds (HBs) can have significant influence on the constituent monomers. The HOMO of the hetero(clusters) is less stable than the HOMO of the isolated alcohol monomer as the hetero(cluster) size increases, that destabilization is higher for linear geometries than for cyclic geometries. Changes of the occupancy and energy of the AO are correlated with the strength of O-H-O and C-H-O HBs as well as with the proton donor and/or acceptor character of the involved molecules. In summary, the current MO and AO analysis provides alternative ways to characterize HBs. However, this analysis cannot be applied to the study of H-H interactions observed in the molecular graphs. © 2012 American Institute of Physics.
Idioma originalInglés estadounidense
PublicaciónJournal of Chemical Physics
DOI
EstadoPublicada - 14 abr 2012

Huella dactilar

Carrier concentration
Methanol
Hydrogen bonds
ethyl alcohol
Ethanol
methyl alcohol
hydrogen bonds
orbitals
Water
monomers
Monomers
water
Geometry
destabilization
geometry
Protons
alcohols
Physics
Alcohols
trends

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@article{d87d89ffe3d54edd875183b192df14eb,
title = "An orbital and electron density analysis of weak interactions in ethanol-water, methanol-water, ethanol and methanol small clusters",
abstract = "A computational study of (ethanol)n-water, n = 1 to 5 heteroclusters was carried out employing the B3LYP/6-31+G(d) approach. The molecular (MO) and atomic (AO) orbital analysis and the topological study of the electron density provided results that were successfully correlated. Results were compared with those obtained for (ethanol)n, (methanol)n, n = 1 to 6 clusters and (methanol)n-water, n = 1 to 5 heteroclusters. These systems showed the same trends observed in the (ethanol)n-water, n = 1 to 5 heteroclusters such as an O-O distance of 5 {\AA} to which the O-H-O hydrogen bonds (HBs) can have significant influence on the constituent monomers. The HOMO of the hetero(clusters) is less stable than the HOMO of the isolated alcohol monomer as the hetero(cluster) size increases, that destabilization is higher for linear geometries than for cyclic geometries. Changes of the occupancy and energy of the AO are correlated with the strength of O-H-O and C-H-O HBs as well as with the proton donor and/or acceptor character of the involved molecules. In summary, the current MO and AO analysis provides alternative ways to characterize HBs. However, this analysis cannot be applied to the study of H-H interactions observed in the molecular graphs. {\circledC} 2012 American Institute of Physics.",
author = "Mej{\'i}a, {Sol M.} and Elizabeth Fl{\'o}rez and Fanor Mondrag{\'o}n",
year = "2012",
month = "4",
day = "14",
doi = "10.1063/1.3701563",
language = "American English",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "American Institute of Physics",

}

An orbital and electron density analysis of weak interactions in ethanol-water, methanol-water, ethanol and methanol small clusters. / Mejía, Sol M.; Flórez, Elizabeth; Mondragón, Fanor.

En: Journal of Chemical Physics, 14.04.2012.

Resultado de la investigación: Contribución a una revistaArtículoInvestigaciónrevisión exhaustiva

TY - JOUR

T1 - An orbital and electron density analysis of weak interactions in ethanol-water, methanol-water, ethanol and methanol small clusters

AU - Mejía, Sol M.

AU - Flórez, Elizabeth

AU - Mondragón, Fanor

PY - 2012/4/14

Y1 - 2012/4/14

N2 - A computational study of (ethanol)n-water, n = 1 to 5 heteroclusters was carried out employing the B3LYP/6-31+G(d) approach. The molecular (MO) and atomic (AO) orbital analysis and the topological study of the electron density provided results that were successfully correlated. Results were compared with those obtained for (ethanol)n, (methanol)n, n = 1 to 6 clusters and (methanol)n-water, n = 1 to 5 heteroclusters. These systems showed the same trends observed in the (ethanol)n-water, n = 1 to 5 heteroclusters such as an O-O distance of 5 Å to which the O-H-O hydrogen bonds (HBs) can have significant influence on the constituent monomers. The HOMO of the hetero(clusters) is less stable than the HOMO of the isolated alcohol monomer as the hetero(cluster) size increases, that destabilization is higher for linear geometries than for cyclic geometries. Changes of the occupancy and energy of the AO are correlated with the strength of O-H-O and C-H-O HBs as well as with the proton donor and/or acceptor character of the involved molecules. In summary, the current MO and AO analysis provides alternative ways to characterize HBs. However, this analysis cannot be applied to the study of H-H interactions observed in the molecular graphs. © 2012 American Institute of Physics.

AB - A computational study of (ethanol)n-water, n = 1 to 5 heteroclusters was carried out employing the B3LYP/6-31+G(d) approach. The molecular (MO) and atomic (AO) orbital analysis and the topological study of the electron density provided results that were successfully correlated. Results were compared with those obtained for (ethanol)n, (methanol)n, n = 1 to 6 clusters and (methanol)n-water, n = 1 to 5 heteroclusters. These systems showed the same trends observed in the (ethanol)n-water, n = 1 to 5 heteroclusters such as an O-O distance of 5 Å to which the O-H-O hydrogen bonds (HBs) can have significant influence on the constituent monomers. The HOMO of the hetero(clusters) is less stable than the HOMO of the isolated alcohol monomer as the hetero(cluster) size increases, that destabilization is higher for linear geometries than for cyclic geometries. Changes of the occupancy and energy of the AO are correlated with the strength of O-H-O and C-H-O HBs as well as with the proton donor and/or acceptor character of the involved molecules. In summary, the current MO and AO analysis provides alternative ways to characterize HBs. However, this analysis cannot be applied to the study of H-H interactions observed in the molecular graphs. © 2012 American Institute of Physics.

U2 - 10.1063/1.3701563

DO - 10.1063/1.3701563

M3 - Article

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

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