DFT and MP2 Calculations on Tautomers and Water-Assisted Proton Transfer on 1,2,5-Oxadiazol-4,3-diamine
- 作者: Beni A.1, Zarandi M.2, Hashemi A.1, Hosseinzadeh B.1, Chermahini A.3
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隶属关系:
- Department of Chemistry, Faculty of Science
- Young Researchers and Elite Club, Qom Branch
- Department of Chemistry
- 期: 卷 92, 编号 1 (2018)
- 页面: 99-110
- 栏目: Structure of Matter and Quantum Chemistry
- URL: https://journals.rcsi.science/0036-0244/article/view/169865
- DOI: https://doi.org/10.1134/S0036024418010065
- ID: 169865
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详细
In this work a detailed quantum-chemical comparison of the relative stability of six tautomers of 1,2,5-oxadiazol-4,3-diamine studied in the gas phase and solution. Theoretical calculations are carried out by the density functional theory (DFT/B3LYP) and MP2 methods using the standard 311++G(d,p) basis set. The results indicate that A is the most stable form in the gas phase and also is the predominant tautomer in solution at the DFT and MP2 methods. The transition states of proton transfer reaction are calculated. The variation of dipole moments and charges on atoms are studied in various solvent. Specific solvent effects with addition of one water molecule near the electrophilic centers of tautomer investigated. Also the transition state of proton transfer assisted by a water molecule was investigated.
作者简介
Alireza Beni
Department of Chemistry, Faculty of Science
编辑信件的主要联系方式.
Email: salimibeni@mail.yu.ac.ir
伊朗伊斯兰共和国, Yasouj, 75918-74831
Maryam Zarandi
Young Researchers and Elite Club, Qom Branch
Email: salimibeni@mail.yu.ac.ir
伊朗伊斯兰共和国, Qom
Akram Hashemi
Department of Chemistry, Faculty of Science
Email: salimibeni@mail.yu.ac.ir
伊朗伊斯兰共和国, Yasouj, 75918-74831
Behzad Hosseinzadeh
Department of Chemistry, Faculty of Science
Email: salimibeni@mail.yu.ac.ir
伊朗伊斯兰共和国, Yasouj, 75918-74831
Alireza Chermahini
Department of Chemistry
Email: salimibeni@mail.yu.ac.ir
伊朗伊斯兰共和国, Isfahan