ABINITIO INVESTIGATION OF PHLOROGLUCINOL

被引：17

作者：

MANDIX, K ^{[1
]}

COLDING, A ^{[1
]}

ELMING, K ^{[1
]}

SUNESEN, L ^{[1
]}

SHIM, I ^{[1
]}

机构：

[1] ENGN ACAD DENMARK, DEPT CHEM & CHEM ENGN, DK-2800 LYNGBY, DENMARK

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 1993年 / 46卷 / 01期

关键词：

D O I：

10.1002/qua.560460116

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：

All-electron ab initio Hartree-Fock (RHF) calculations have been carried out to investigate the keto/enol equilibrium of phloroglucinol. The calculations predict that the enol form of phloroglucinol, 1,3,5-benzenetriol, is by far the most stable of the two. This is confirmed by NMR Spectra taken on phloroglucinol. A comparison of the keto enol form transformation of phloroglucinol with that of the phenol system shows that the keto form of phloroglucinol, 1,3,5-cyclohexanetrion, is more abundant in the phloroglucinol system, and the keto form of phenol, 2,4-cyclohexadien-1-on, in the phenol system.

引用

页码：159 / 170

页数：12

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