SHIFTING OF THE KETO ENOL EQUILIBRIUM IN 1,3-DIPHENYL-1,3-PROPANEDIONE BY METHYL SUBSTITUTION - AN AM1 STUDY

被引：0

作者：

LAGIER, CM

VILA, AJ

OLIVIERI, AC

机构：

[1] UNIV NACL ROSARIO,FAC CIENCIAS BIOQUIM & FARMACEUT,DEPT QUIM ANALIT,SUIPACHA 531,RA-2000 ROSARIO,ARGENTINA

[2] UNIV NACL ROSARIO,FAC CIENCIAS BIOQUIM & FARMACEUT,DEPT QUIM BIOL,CATEDRA BIOFIS,RA-2000 ROSARIO,ARGENTINA

来源：

THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE | 1994年 / 115卷 / 01期

关键词：

D O I：

暂无

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：

The stabilities of the tautomeric keto-enolic forms of the 1,3-diketo compounds dibenzoylmethane and methyldibenzoylmethane were studied by means of the semiempirical MO method AM1. An assessment of the stabilizing electronic and steric factors in both compounds was attempted. The dependence of the heats of formation on different rotamers for each compound allowed the energy minima to be found that were consistent with diffraction and NMR data.

引用

页码：59 / 64

页数：6

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