Insights into the structure and stability of the carbonic acid dimer

Physical Chemistry Chemical Physics : PCCP
Juliana MurilloAlbeiro Restrepo

Abstract

In this paper we report the geometries and properties of 40 structural isomers located on the MP2/6-311++G** PES of the carbonic acid dimer. All six possible combinations of carbonic acid monomers were considered. The dimers are divided into six geometrical motifs. Our data suggests that combinations of anti-anti monomers do not necessarily lead to larger stabilization energies in the formation of the dimers. MP2 underestimates the relative binding energies with respect to CCSD(T) by as much as 3.2 kcal mol(-1). At least 3 different dimers which may contribute to the stability of carbonic acid are predicted to have significant populations. Binding energy is only directly related to relative stability when comparing dimers formed from the same monomers. Overall stabilization is mainly dictated by attractive electrostatic interactions via cooperative polarization by virtue of the spatial arrangement of the dipole moment components along the polar bonds. Shorter OH bond distances and larger bond orders predicted for the hydrogen bonds directed towards carbonyl groups make for stronger hydrogen bonding than in O...H bonds directed towards hydroxyl groups.

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Citations

Apr 28, 2012·Journal of Molecular Modeling·Diana YepesAlbeiro Restrepo
Jan 12, 2013·Journal of Molecular Modeling·Juan David GonzalezAlbeiro Restrepo
Feb 13, 2013·Journal of Molecular Modeling·Sara GómezAlbeiro Restrepo
Mar 18, 2011·The Journal of Physical Chemistry. a·F Mine Balcı, Nevin Uras-Aytemiz
Oct 8, 2011·The Journal of Physical Chemistry. a·Christine A Schwerdtfeger, David A Mazziotti
Jan 31, 2013·The Journal of Physical Chemistry. a·M A MorenoR Escribano
May 24, 2011·Physical Chemistry Chemical Physics : PCCP·Samantha JenkinsSteven R Kirk
Jul 28, 2011·Physical Chemistry Chemical Physics : PCCP·Jonathan RomeroAlbeiro Restrepo
Jan 25, 2013·Physical Chemistry Chemical Physics : PCCP·César IbargüenAlbeiro Restrepo
Sep 26, 2013·Physical Chemistry Chemical Physics : PCCP·Marta Sánchez-LozanoCarlos M Estévez
Feb 19, 2014·The Journal of Physical Chemistry. a·C Z HadadAlbeiro Restrepo
Aug 2, 2013·The Journal of Chemical Physics·Nancy AcelasAlbeiro Restrepo
Apr 5, 2011·The Journal of Chemical Physics·Sandeep Kumar ReddySundaram Balasubramanian
May 17, 2014·The Journal of Chemical Physics·Andy Zapata-EscobarAlbeiro Restrepo
Mar 10, 2015·The Journal of Chemical Physics·C Z HadadElizabeth Flórez
Dec 17, 2015·Physical Chemistry Chemical Physics : PCCP·Edison FlórezAlbeiro Restrepo
Nov 17, 2015·Physical Chemistry Chemical Physics : PCCP·Sara GómezC Z Hadad
Jun 1, 2016·Physical Chemistry Chemical Physics : PCCP·Biman BandyopadhyayPradeep Kumar
Jul 26, 2018·Physical Chemistry Chemical Physics : PCCP·Juan Carlos CoaAlbeiro Restrepo
Oct 22, 2016·Journal of Computational Chemistry·Tianlv XuDavid J Wales
Aug 3, 2017·The Journal of Chemical Physics·Paola FarfánAlbeiro Restrepo
Jan 6, 2019·Journal of Molecular Modeling·Andy D Zapata-EscobarAlbeiro Restrepo
Feb 18, 2011·Angewandte Chemie·Jürgen BernardThomas Loerting
Sep 14, 2019·Physical Chemistry Chemical Physics : PCCP·Subhasish Mallick, Pradeep Kumar
May 25, 2021·The Journal of Physical Chemistry. a·Austin M Wallace, Ryan C Fortenberry
Jul 6, 2021·Physical Chemistry Chemical Physics : PCCP·Lina UribeAlbeiro Restrepo
Sep 14, 2010·The Journal of Physical Chemistry. a·Jorge DavidAlbeiro Restrepo
Mar 13, 2014·The Journal of Physical Chemistry. a·Sourav Ghoshal, Montu K Hazra
Jun 17, 2014·The Journal of Physical Chemistry. a·Manoj KumarWard H Thompson
Sep 24, 2021·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Jorge DavidAlbeiro Restrepo

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