MM3 MOLECULAR MECHANICS STUDY OF ALKYLPHOSPHINES

被引：25

作者：

FOX, PC ^{[1
]}

BOWEN, JP ^{[1
]}

ALLINGER, NL ^{[1
]}

机构：

[1] UNIV GEORGIA,COMPUTAT CTR MOLEC STRUCTURE & DESIGN,DEPT CHEM,ATHENS,GA 30602

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 1992年 / 114卷 / 22期

关键词：

D O I：

10.1021/ja00048a028

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The MM3 force field has been extended to cover alkylphosphines. The structures of eight alkylphosphines have been reproduced, as well as the known conformational equilibria, barriers to rotation, moments of inertia, and dipole moments. The vibrational spectra for these eight compounds have been studied and fit with a root mean square error of 34 cm-1.

引用

页码：8536 / 8544

页数：9

共 38 条

[1] MOLECULAR MECHANICS (MM3) CALCULATIONS ON ALDEHYDES AND KETONES [J].

ALLINGER, NL ;

CHEN, KS ;

RAHMAN, M ;

PATHIASERIL, A .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1991, 113 (12) :4505-4517

[2] MOLECULAR MECHANICS - THE MM3 FORCE-FIELD FOR HYDROCARBONS .1. [J].

ALLINGER, NL ;

YUH, YH ;

LII, JH .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1989, 111 (23) :8551-8566

[3] A MOLECULAR MECHANICS FORCE-FIELD (MM3) FOR ALCOHOLS AND ETHERS [J].

ALLINGER, NL ;

RAHMAN, M ;

LII, JH .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1990, 112 (23) :8293-8307

[4]

ALLINGER NL, IN PRESS J PHYS ORG

[5]

ALLINGER NL, 1987, J ORG CHEM, V52, P2937

[6]

ALLINGER NL, 1990, J MOL STRUC-THEOCHEM, V209, P125

[7] ELECTRON DIFFRACTION STUDY OF MONOMETHYLPHOSPHINE AND DIMETHYLPHOSPHINE [J].

BARTELL, LS .

JOURNAL OF CHEMICAL PHYSICS, 1960, 32 (03) :832-834

[8] ELECTRON DIFFRACTION STUDY OF THE STRUCTURE OF TRIMETHYLPHOSPHINE [J].

BARTELL, LS ;

BROCKWAY, LO .

JOURNAL OF CHEMICAL PHYSICS, 1960, 32 (02) :512-515

[9]

BARTELL LS, 1959, J CHEM PHYS, V31, P4

[10]

BURKERT U, 1982, MOL MECHANICS

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