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Protonation and deprotonation of hydroxamic acids. An MO ab initio study |
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| Authors: | Lazaro J Yamin Carlos A Ponce Mario R Estrada and Francisco Tomas Vert |
| Institution: | a Area de Química Física, Facultad de Química, Bioquímica y Farmacia, Universidad Nacional de San Luis, Chacabuco y Pedernera, 5700, San Luis, Argentina b Departament de Química Física, Facultat de Ciències Químiques, Universitat de València, Dr. Moliner, 50. 46100, Burjassot, València, Spain |
| Abstract: | Ab initio molecular orbital calculations with 4-31G//4-31G, 6-31G*//4-31G and 6-31+G//4-31G basis sets have been used to examine the structure, relative energy, protonation and deprotonation of a series of seven hydroxamic acids in the gas phase. The results show that hydroxamic acids are predominantly in the E-TS form and that the most probable protonation site is the carbonyl oxygen atom, while deprotonation proceeds by loss of NH hydrogen. |
| Keywords: | Deprotonation Hydroxamic acid Protonation |
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