Effect of guanine alkylation on keto-enol tautomerism A DFT study
| Main Authors: | Sourab Sinha, Babul Neog, Nabajit Sarmah, Pradip Kr. Bhattacharyya |
|---|---|
| Format: | Article Journal |
| Bahasa: | eng |
| Terbitan: |
, 2014
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| Subjects: | |
| Online Access: |
https://zenodo.org/record/5718008 |
Daftar Isi:
- Department of Chemistry, Arya Vidyapeeth College, Guwahati-781 016, Assam, India E-mail : prdpbhatta@yahoo.com Manuscript received online 23 April 2013, accepted 26 August 2013 Thermodynamic and kinetic driving force for keto-enol tautomerism in guanine, guanine-cytosine and alkylated guanine has been studied in gas as well as in aqueous phase using density functional theory (DFT). Variation of DFT based reactivity descriptors were observed along the IRC pathway. Energy barrier of the tautomerism is of almost same magnitude in guanine and alkylated guanine. No significant lowering in energy barrier is observed in alkylated guanine signifying the absence of kinetic driving force for enol formation. Thermochemical analysis confirmed a small barrier.