INVERSION BARRIERS IN PARA-SUBSTITUTED ANILINES FROM AB-INITIO MOLECULAR-ORBITAL THEORY

被引：27

作者：

HEHRE, WJ

POPLE, JA

RADOM, L

机构：

来源：

JOURNAL OF THE CHEMICAL SOCIETY-CHEMICAL COMMUNICATIONS | 1972年 / 11期

关键词：

D O I：

10.1039/c39720000669

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

引用

页码：669 / &

共 9 条

[1] VIBRATIONAL ANALYSIS OF FIRST ULTRAVIOLET BAND SYSTEM OF ANILINE [J].

BRAND, JCD ;

WILLIAMS, DR ;

COOK, TJ .

JOURNAL OF MOLECULAR SPECTROSCOPY, 1966, 20 (04) :359-&

[2]

HASTIE A, 1970, CHEM COMMUN, P108

[3] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .I. USE OF GAUSSIAN EXPANSIONS OF SLATER-TYPE ATOMIC ORBITALS [J].

HEHRE, WJ ;

STEWART, RF ;

POPLE, JA .

JOURNAL OF CHEMICAL PHYSICS, 1969, 51 (06) :2657-+

[4] MOLECULAR-ORBITAL THEORY OF ELECTRONIC-STRUCTURE OF ORGANIC COMPOUNDS .12. CONFORMATIONS, STABILITIES, AND CHARGE DISTRIBUTIONS IN MONOSUBSTITUTED BENZENES [J].

HEHRE, WJ ;

POPLE, JA ;

RANDOM, L .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1972, 94 (05) :1496-&

[5]

LEHN JM, 1970, FORTSCHR CHEM FORSCH, V15, P313

[6] NON-PLANARITY OF ANILINE MOLECULE [J].

LISTER, DG ;

TYLER, JK .

CHEMICAL COMMUNICATIONS, 1966, (06) :152-&

[7] ELECTRONIC POPULATION ANALYSIS ON LCAO-MO MOLECULAR WAVE FUNCTIONS .1. [J].

MULLIKEN, RS .

JOURNAL OF CHEMICAL PHYSICS, 1955, 23 (10) :1833-1840

[8] MOLECULAR ORBITAL THEORY OF ELECTRONIC STRUCTURE OF ORGANIC COMPOUNDS .1. SUBSTITUENT EFFECTS AND DIPOLE MOMENTS [J].

POPLE, JA ;

GORDON, M .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1967, 89 (17) :4253-&

[9]

RADOM L, 1972, CHEM COMMUN, P308

← 1 →