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Cover Feature: Infrared Spectra of Deprotonated Dicarboxylic Acids: IRMPD Spectroscopy and Empirical Valence‐Bond Modeling (ChemPhysChem 6/2019)
Author(s) -
Thaunay Florian,
Calvo Florent,
Nicol Edith,
Ohanessian Gilles,
Clavaguéra Carine
Publication year - 2019
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201900202
Subject(s) - valence bond theory , valence (chemistry) , chemistry , infrared spectroscopy , deprotonation , spectroscopy , protonation , computational chemistry , physics , molecule , quantum mechanics , organic chemistry , molecular orbital , ion
The Cover Feature illustrates dynamical proton sharing between the two carboxylic ends of a dicarboxylic acid. This model was confirmed through calculations combining the many‐body polarizable AMOEBA force field with a two‐state empirical valence‐bond (EVB) model. More information can be found in the Article by F. Thaunay et al. on page 803 in Issue 6, 2019 (DOI: 10.1002/cphc.201800947).