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Substituent effect on ionization potential, O–H bond dissociation energy and intra-molecular hydrogen bonding in salicylic acid derivatives
- Source :
-
Journal of Molecular Structure: THEOCHEM . May2010, Vol. 948 Issue 1-3, p47-54. 8p. - Publication Year :
- 2010
-
Abstract
- Abstract: The ionization potential (IP), O–H bond dissociation energy (BDE) and intra-molecular hydrogen bonding in selected para-substituted salicylic acids, 5-R-SA, with R as –NO2, –CHO, –COOH, -halogen, –OH, –OCH3, -alkyl, –NH2, –NH(CH3), –N(CH3)2 and their radicals have been investigated by density functional theory with B3LYP functional in conjunction with 6-31G(d) and 6-311++G(d,p) basis sets. All the calculations have also been performed using BHLYP functional in conjunction with 6-311++G(d,p) basis set. A common order of IPs and BDEs for the studied 5-R-SAs is found as –NO2 >–COOH (–CHO)>–H>–OCH3 >–NH2 >–NH(CH3)>–N(CH3)2. The effect of substituents on the structure, charge distribution and intra-molecular hydrogen bond has also been discussed. [Copyright &y& Elsevier]
Details
- Language :
- English
- ISSN :
- 01661280
- Volume :
- 948
- Issue :
- 1-3
- Database :
- Academic Search Index
- Journal :
- Journal of Molecular Structure: THEOCHEM
- Publication Type :
- Academic Journal
- Accession number :
- 49810691
- Full Text :
- https://doi.org/10.1016/j.theochem.2010.02.018