Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5416954 | Journal of Molecular Structure: THEOCHEM | 2010 | 8 Pages |
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 -NO2Â >Â -COOH (-CHO)Â >Â -HÂ >Â -OCH3Â >Â -NH2Â >Â -NH(CH3)Â >Â -N(CH3)2. The effect of substituents on the structure, charge distribution and intra-molecular hydrogen bond has also been discussed.
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Authors
Ravi Joshi, Tapan K. Ghanty, Tulsi Mukherjee,