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Chemical reactivity analysis of some alkylating drug molecules – A density functional theory approach

✍ Scribed by Vipin Kumar; Gaurav Jain; Shyam Kishor; Lavanya M. Ramaniah

Book ID
116379877
Publisher
Elsevier
Year
2011
Tongue
English
Weight
571 KB
Volume
968
Category
Article
ISSN
2210-271X

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Three isoelectronic reactions, proton transfer (PT), hydrogen abstraction (HA), and electron transfer (ET), of NH; with NH,, H,O, and HF have been studied using ab initio molecular orbital calculations. For the reaction of N H l + H,O, the energy of the transition state (TS) is higher than that of t