DFT and MP2 Calculations on Tautomers and Water-Assisted Proton Transfer on 1,2,5-Oxadiazol-4,3-diamine

被引：1

作者：

Beni, Alireza Salimi ^{[1
]}

Zarandi, Maryam ^{[2
]}

Hashemi, Akram ^{[1
]}

Hosseinzadeh, Behzad ^{[1
]}

Chermahini, Alireza Najafi ^{[3
]}

机构：

[1] Univ Yasuj, Dept Chem, Fac Sci, Yasuj 7591874831, Iran

[2] Islamic Azad Univ, Qom Branch, Young Researchers & Elite Club, Qom, Iran

[3] Isfahan Univ Technol, Dept Chem, Esfahan, Iran

来源：

RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A | 2018年 / 92卷 / 01期

关键词：

oxadiazol; NBO; MP2; DFT; LIGHT-EMITTING-DIODES; HIGHLY EFFICIENT; CATALYST; FLUORENE; SOLVENT; LIQUID;

D O I：

10.1134/S0036024418010065

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页码：99 / 110

页数：12

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