Premium
DFT, CBS‐Q, W1BD and G4MP2 calculation of the proton and electron affinities, gas phase basicities and ionization energies of saturated and unsaturated carboxylic acids (C 1 –C 4 )
Author(s) -
Valadbeigi Younes,
Farrokhpour Hossein
Publication year - 2013
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.24391
Subject(s) - propanoic acid , chemistry , formic acid , proton affinity , acetic acid , carboxylic acid , affinities , electron affinity (data page) , ionization , proton , ionization energy , gas phase , computational chemistry , stereochemistry , organic chemistry , molecule , ion , protonation , physics , quantum mechanics
The proton affinities, gas phase basicities and ionization energies of formic acid, acetic acid, propanoic acid, 2‐propenoic acid, propiolic acid, butanoic acid, 2‐butenoic acid, 3‐botenoic acid, 2‐methyl‐propanoic acid and 2‐methyl‐2‐propenoic acid were calculated using the computational methods including B3LYP/6‐311++G(2df,p), CBS‐Q and G4MP2. Also, the considered properties were calculated using W1BD method only for formic and acetic acids. In addition, the electron affinities of the acids were calculated using B3LYP, CBS‐Q, G4MP2 and G2MP2 methods, separately. The calculations showed that the PA and gas phase basicity increase with the increase in the number of carbon atoms. The calculated Ionization energies of the unsaturated carboxylic acids are less than the corresponding saturated acids, which are in good agreement with the experimental results. © 2013 Wiley Periodicals, Inc.