AM1 STUDY OF A BETA-CARBOLINE SET - STRUCTURAL-PROPERTIES AND POTENTIAL REACTIVITY

被引：26

作者：

HIDALGO, J ^{[1
]}

BALON, M ^{[1
]}

CARMONA, C ^{[1
]}

MUNOZ, M ^{[1
]}

PAPPALARDO, RR ^{[1
]}

MARCOS, ES ^{[1
]}

机构：

[1] UNIV SEVILLA,DEPT PHYS CHEM,PROF GARCIA GONZALEZ S-N,E-41012 SEVILLE,SPAIN

来源：

JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2 | 1990年 / 01期

关键词：

D O I：

10.1039/p29900000065

中图分类号：

O62 [有机化学];

学科分类号：

070303 ; 081704 ;

摘要：

A set of β-carbolines derived from norharman and its corresponding dehydro and tetrahydro derivatives has been studied by means of the semiempirical AM1 method. Geometrical parameters, protonation affinities and static reactivity indices have been examined. Structural properties and protonation sites are well described by calculations. Orientation of electrophilic attack on different centres is only partially predicted by the frontier indices. The role of the protonated molecules as reactive species is also discussed.

引用

页码：65 / 71

页数：7

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