AN ABINITIO STUDY OF RELATIONSHIPS BETWEEN BOND LENGTHS AND THE HARMONIC AND ANHARMONIC CROSS-COUPLING CONSTANTS INVOLVING THE DOUBLE-BONDS IN HETERO-ATOM SUBSTITUTED CONJUGATED DIENES

被引：14

作者：

BOCK, CW ^{[1
]}

TRACHTMAN, M ^{[1
]}

GEORGE, P ^{[1
]}

机构：

[1] UNIV PENN,DEPT BIOL,PHILADELPHIA,PA 19104

来源：

CHEMICAL PHYSICS | 1982年 / 73卷 / 1-2期

关键词：

D O I：

10.1016/0301-0104(82)85159-8

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：

引用

页码：179 / 190

页数：12

共 19 条

[1] APPLICATION OF SELF-CONSISTENT-FIELD AB-INITIO CALCULATIONS TO ORGANIC-MOLECULES .2. SCALE FACTOR METHOD FOR CALCULATION OF VIBRATIONAL FREQUENCIES FROM AB-INITIO FORCE CONSTANTS - ETHANE, PROPANE AND CYCLOPROPANE [J].

BLOM, CE ;

ALTONA, C .

MOLECULAR PHYSICS, 1976, 31 (05) :1377-1391

[2] AN ABINITIO STUDY OF THE INPLANE HARMONIC FORCE-FIELDS AND FUNDAMENTAL VIBRATION FREQUENCIES OF CIS-1,3-BUTADIENE AND TRANS-1,3-BUTADIENE [J].

BOCK, CW ;

TRACHTMAN, M ;

GEORGE, P .

JOURNAL OF MOLECULAR SPECTROSCOPY, 1980, 84 (01) :243-255

[3] AN ABINITIO STUDY OF THE GEOMETRY OF THE C-C(H)=O GROUP, THE FC-C2 STRETCHING FORCE-CONSTANT, AND THE FC=O,C-C COUPLING-CONSTANT IN CONJUGATED MONOSUBSTITUTED CARBONYL-COMPOUNDS [J].

BOCK, CW ;

TRACHTMAN, M ;

GEORGE, P .

CHEMICAL PHYSICS, 1982, 68 (1-2) :143-154

[4] ABINITIO INVESTIGATION OF THE HARMONIC FORCE-FIELDS AND VIBRATIONAL FREQUENCIES OF ETHYLENE AND CIS-1,2-DIFLUOROETHYLENE AND TRANS-1,2-DIFLUOROETHYLENE [J].

BOCK, CW ;

GEORGE, P ;

TRACHTMAN, M .

JOURNAL OF MOLECULAR SPECTROSCOPY, 1979, 76 (1-3) :191-203

[5] A COMPARATIVE ABINITIO STUDY OF THE STRUCTURES, DIPOLE-MOMENTS, FORCE-FIELDS, AND ANHARMONIC FREQUENCIES OF FORMAMIDE AND THIOFORMAMIDE [J].

BOCK, CW ;

TRACHTMAN, M ;

GEORGE, P .

JOURNAL OF MOLECULAR SPECTROSCOPY, 1981, 89 (01) :76-92

[6] AN ABINITIO STUDY OF THE INFLUENCE OF SUBSTITUENTS AND INTRAMOLECULAR HYDROGEN-BONDING ON THE CARBONYL BOND LENGTH, AND THE HARMONIC AND ANHARMONIC STRETCHING FORCE-CONSTANTS .1. MONOSUBSTITUTED CARBONYL-COMPOUNDS [J].

BOCK, CW ;

TRACHTMAN, M ;

GEORGE, P .

CHEMICAL PHYSICS, 1981, 62 (03) :303-318

[7] AN ABINITIO STUDY OF THE INFLUENCE OF SUBSTITUENTS AND INTRAMOLECULAR HYDROGEN-BONDING ON THE CARBONYL BOND LENGTH AND STRETCHING FORCE-CONSTANT .1. MONOSUBSTITUTED CARBONYL-COMPOUNDS [J].

BOCK, CW ;

TRACHTMAN, M ;

GEORGE, P .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 1981, 2 (01) :30-37

[8] ABINITIO STUDY OF THE IN-PLANE HARMONIC FORCE-FIELD AND FREQUENCIES OF CIS-GLYOXAL AND TRANS-GLYOXAL [J].

BOCK, CW ;

GEORGE, P ;

TRACHTMAN, M .

JOURNAL OF MOLECULAR SPECTROSCOPY, 1979, 78 (02) :248-256

[9] ABINITIO STUDY OF THE STRUCTURE, IN-PLANE HARMONIC FORCE-FIELD, AND FUNDAMENTAL VIBRATION FREQUENCIES OF CIS-ACROLEIN AND TRANS-ACROLEIN [J].

BOCK, CW ;

GEORGE, P ;

TRACHTMAN, M .

JOURNAL OF MOLECULAR SPECTROSCOPY, 1979, 78 (02) :298-308

[10]

BOCK CW, UNPUB J COMP CHEM

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