Theoretical study of cyameluric acid and related compounds

被引：11

作者：

Alkorta, I ^{[1
]}

Jagerovic, N ^{[1
]}

Elguero, J ^{[1
]}

机构：

[1] CSIC, Inst Quim Med, Juan Cierva 3, E-28006 Madrid, Spain

来源：

ARKIVOC | 2004年

关键词：

DFT; Pauling; cyameluric; tri-s-triazine;

D O I：

10.3998/ark.5550190.0005.415

中图分类号：

O62 [有机化学];

学科分类号：

070303 ; 081704 ;

摘要：

DFT calculations (B3LYP/6-31G*) have been carried out on the seventeen tautomers of cyameluric acid. The C-3h trioxo tautomer 258 is the most stable. Some energies and absolute NMR shieldings (GIAO) were calculated for 258 and other tri-s-triazines, including cyamelurine and Pauling mystery molecule.

引用

页码：130 / 136

页数：7

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