EFFECT OF ONE-CENTRE EXCHANGE INTEGRALS ON COUPLING CONSTANTS IN SOME SIMPLE HYDROCARBONS AND THEIR DERIVATIVES

被引：12

作者：

DITCHFIELD, R

机构：

[1] The Chemical Laboratory, University of Sussex, Brighton

[2] Department of Chemistry, Carnegie-Mellon University, Pittsburgh, PA

来源：

MOLECULAR PHYSICS | 1969年 / 17卷 / 01期

关键词：

D O I：

10.1080/00268976900100751

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：

The CNDO/2 and INDO SCF methods are used to determine the wavefunctions required for a calculation of the coupling constants in some simple hydrocarbons and their derivatives, using the Ramsey perturbation approach. A comparison of the CNDO/2 and INDO results suggests that one-centre exchange integrals make contributions to most of the coupling constants studied, the most important contribution being to the geminal proton-proton coupling constants. © 1969 Taylor and Francis Group, LLC.

引用

收藏

页码：33 / +

页数：1

相关论文

共 16 条

[1] CALCULATION OF N.M.R SPIN-SPIN COUPLING CONSTANTS IN ETHYLENE [J].

ARMOUR, EAG ;

STONE, AJ .

PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES, 1967, 302 (1468) :25-&

[2] A CNDO CALCULATION OF NUCLEAR SPIN-SPIN COUPLING CONSTANTS IN HYDROCARBONS [J].

DITCHFIELD, R ;

MURRELL, JN .

MOLECULAR PHYSICS, 1968, 14 (05) :481-+

[3] EFFECT OF SUBSTITUENTS ON METHANE 13C-H AND SILANE 29SI-H COUPLING CONSTANTS [J].

DITCHFIELD, R ;

JENSEN, MA ;

MURRELL, JN .

JOURNAL OF THE CHEMICAL SOCIETY A -INORGANIC PHYSICAL THEORETICAL, 1967, (10) :1674-+

[4] APPROXIMATE SELF-CONSISTENT FIELD MOLECULAR ORBITAL CALCULATIONS FOR VALENCE SHELL ELECTRONIC STATES [J].

DIXON, RN .

MOLECULAR PHYSICS, 1967, 12 (01) :83-&

[5] GEMINAL PROTON-PROTON COUPLING CONSTANT [J].

LOEVE, P ;

SALEM, L .

JOURNAL OF CHEMICAL PHYSICS, 1965, 43 (09) :3402-&

[6] DANGERS OF THE AVERAGE ENERGY APPROXIMATION IN PERTURBATION THEORY [J].

MCLACHLAN, AD .

JOURNAL OF CHEMICAL PHYSICS, 1960, 32 (04) :1263-1263

[7] MOLECULAR ORBITAL THEORY OF NUCLEAR SPIN COUPLING CONSTANTS [J].

POPLE, JA ;

SANTRY, DP .

MOLECULAR PHYSICS, 1964, 8 (01) :1-&

[8] THE ELECTRONIC SPECTRA OF AROMATIC MOLECULES .2. A THEORETICAL TREATMENT OF EXCITED STATES OF ALTERNANT HYDROCARBON MOLECULES BASED ON SELF-CONSISTENT MOLECULAR ORBITALS [J].

POPLE, JA .

PROCEEDINGS OF THE PHYSICAL SOCIETY OF LONDON SECTION A, 1955, 68 (02) :81-89

[9] NUCLEAR SPIN COUPLING BETWEEN GEMINAL HYDROGEN ATOMS [J].

POPLE, JA ;

BOTHNERB.AA .

JOURNAL OF CHEMICAL PHYSICS, 1965, 42 (04) :1339-&

[10] APPROXIMATE SELF-CONSISTENT MOLECULAR-ORBITAL THEORY .5. INTERMEDIATE NEGLECT OF DIFFERENTIAL OVERLAP [J].

POPLE, JA ;

BEVERIDGE, DL ;

DOBOSH, PA .

JOURNAL OF CHEMICAL PHYSICS, 1967, 47 (06) :2026-+