Application of DFT and MP2 calculations on structural and water-assisted proton transfer in 3-amino-4-nitrofurazan
- 作者: Beni A.1, Zarandi M.1
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隶属关系:
- Department of Chemistry, Faculty of Science
- 期: 卷 90, 编号 2 (2016)
- 页面: 374-382
- 栏目: Structure of Matter and Quantum Chemistry
- URL: https://journals.rcsi.science/0036-0244/article/view/167475
- DOI: https://doi.org/10.1134/S0036024415130038
- ID: 167475
如何引用文章
详细
Density functional theory (DFT) and MP2 calculations have been employed to study of 3-amino-4-nitrofurazan molecule using the standard 6-311++G(d,p) basis set. The chemical properties of the 3-amino-4-nitrofurazan have been extensively studied. The geometries of molecules in the gas phase were optimized and compared with the crystallography of this substance. The results suggest that A form is the most stable form in the gas phase and it is the predominant tautomer in solution according to the DFT and MP2 calculations, respectively. In addition, variation of dipole moments in the gas phase, the specific solvent effects with addition of one molecule of water near the electrophilic centers of tautomers, the transition state of proton transfer assisted by a water molecule, the NBO charges of atoms and the potential energy surface were investigated. The calculated highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) are presented.
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
Department of Chemistry, Faculty of Science
Email: salimibeni@mail.yu.ac.ir
伊朗伊斯兰共和国, Yasouj, 75918-74831