ABINITO EXTENDED BASIS SET (4-31G) LCAO-MO CALCULATIONS ON THE CIS-TRANS AND TRANS-CIS CONFORMERS OF THE S-METHYL ESTER OF DITHIOCARBAZIC ACID

被引：4

作者：

BATTISTONI, C ^{[1
]}

LAPICCIRELLA, A ^{[1
]}

机构：

[1] CNR,IST TEORIA STRUTTURA ELETTR & COMPORTAMENTO SPETTROCHIM COMPOSTI COORDINAZ,I-00016 MONTEROTONDO STAZ,ITALY

来源：

JOURNAL OF MOLECULAR STRUCTURE | 1980年 / 67卷 / OCT期

关键词：

D O I：

10.1016/0022-2860(80)80378-4

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：323 / 325

页数：3

共 8 条

[1] THEORETICAL-STUDY OF MONOCARBAZIC AND DITHIOCARBAZIC ACID-DERIVATIVES [J].

AMOREBONAPASTA, A ;

BATTISTONI, C ;

LAPICCIRELLA, A .

JOURNAL OF MOLECULAR STRUCTURE, 1980, 63 (01) :93-107

[2]

BINKLEY JS, QCPE368 IND U PROGR

[3] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .9. EXTENDED GAUSSIAN-TYPE BASIS FOR MOLECULAR-ORBITAL STUDIES OF ORGANIC MOLECULES [J].

DITCHFIELD, R ;

HEHRE, WJ ;

POPLE, JA .

JOURNAL OF CHEMICAL PHYSICS, 1971, 54 (02) :724-+

[4] ENERGY FUNCTIONS FOR PEPTIDES AND PROTEINS .1. DERIVATION OF A CONSISTENT FORCE-FIELD INCLUDING HYDROGEN-BOND FROM AMIDE CRYSTALS [J].

HAGLER, AT ;

HULER, E ;

LIFSON, S .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1974, 96 (17) :5319-5327

[5] BASIS SET DEPENDENCE OF SPATIAL ELECTRON-DISTRIBUTION - IMPLICATIONS FOR CALCULATED CONFORMATIONAL EQUILIBRIA [J].

HAGLER, AT ;

LAPICCIRELLA, A .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1978, 100 (13) :4026-4029

[6] SPATIAL ELECTRON-DISTRIBUTION AND POPULATION ANALYSIS OF AMIDES, CARBOXYLIC-ACID, AND PEPTIDES, AND THEIR RELATION TO EMPIRICAL POTENTIAL FUNCTIONS [J].

HAGLER, AT ;

LAPICCIRELLA, A .

BIOPOLYMERS, 1976, 15 (06) :1167-1200

[7] CONSISTENT FORCE-FIELD STUDIES OF INTER-MOLECULAR FORCES IN HYDROGEN-BONDED CRYSTALS .1. CARBOXYLIC-ACIDS, AMIDES, AND THE C=O...H- HYDROGEN-BONDS [J].

LIFSON, S ;

HAGLER, AT ;

DAUBER, P .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1979, 101 (18) :5111-5121

[8]

MANOTTILANFREDI AM, 1977, J CHEM SOC DA, P417

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