Solvent promoted tautomerism in thione-containing tetraazatricyclics: evidence from 1H NMR spectroscopy and transition state studies

被引：1

作者：

Odame, Felix ^{[1
]}

Tshentu, Zenixole R. ^{[2
]}

Lobb, Kevin ^{[3
]}

机构：

[1] Univ Hlth & Allied Sci, Dept Basic Sci, PMB 31, Ho, Ghana

[2] Nelson Mandela Univ, Dept Chem, POB 77000, ZA-6031 Gqeberha, South Africa

[3] Rhodes Univ, Dept Chem, POB 94, ZA-6140 Makhanda, South Africa

来源：

JOURNAL OF MOLECULAR MODELING | 2022年 / 28卷 / 08期

基金：

英国医学研究理事会; 新加坡国家研究基金会;

关键词：

Transition state; Tautomerism; Tetraazatricyclics; Thiones; PROTON-TRANSFER; DFT; BASES; PATH;

D O I：

10.1007/s00894-022-05204-w

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

Tautomerism in the nitro substituted thione-containing traazatricyclics has been investigated. Evidence from H-1 NMR indicating the existence of the tautomers has been augmented with computational studies providing evidence of the stability or otherwise of these tautomers. The role of water and DMSO in the formation of the tautomers has been explained. The role of the nitro group in assisting in the formation of the tautomers has been discussed.

引用

页数：9

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