EFFECT OF DIELECTRIC-CONSTANT UPON THE 1JCH SPIN COUPLING-CONSTANTS IN ORGANIC-COMPOUNDS

被引：24

作者：

KONDO, M

WATANABE, S

ANDO, I

机构：

[1] Department of Polymer Chemistry, Tokyo Institute of Technology, Ookayama, Meguro-ku, Tokyo

来源：

MOLECULAR PHYSICS | 1979年 / 37卷 / 05期

关键词：

D O I：

10.1080/00268977900101101

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：

A theoretical study is presented of the effects of solvent molecules on directly-bonded13C-H nuclear spin-spin coupling constants (1JCH) of acrylonitrile, dichloromethane, chloroform, difluoromethane and trifluoro-methane. The solvent-solute interaction is estimated using Klopman's solvaton theory. Calculations of1JCH 's are performed by the finite perturbation theory in the INDO approximation for acrylonitrile, difluoromethane and trifluoromethane, and in the CNDO/2 approximation for dichloromethane and chloroform. Calculated results are compared with the observed solvent effects. © 1979 Taylor & Francis Group, LLC.

引用

页码：1521 / 1528

页数：8

共 23 条

[1] ROTATIONAL ISOMERISM .2. A CALCULATION OF SOLVENT DEPENDENCE OF CONFORMATIONAL EQUILIBRIA IN SUBSTITUTED ETHANES AND ITS APPLICATION TO NMR SPECTRA
ABRAHAM, RJ
CAVALLI, L
PACHLER, KGR
[J]. MOLECULAR PHYSICS, 1966, 11 (05) : 471 - &
[2] SOLVENT EFFECT STUDY OF C-13 CHEMICAL-SHIFTS OF ACETONITRILE AND ACETONE USING SOLVATON MODEL
ANDO, I
NISHIOKA, A
KONDO, M
[J]. JOURNAL OF MAGNETIC RESONANCE, 1976, 21 (03) : 429 - 436
[3] SOLVENT DEPENDENCE OF NUCLEAR SPIN-SPIN COUPLING-CONSTANTS
BARFIELD, M
JOHNSTON, MD
[J]. CHEMICAL REVIEWS, 1973, 73 (01) : 53 - 73
[4] Volumes and hydration warmth of ions
Born, M
[J]. ZEITSCHRIFT FUR PHYSIK, 1920, 1 : 45 - 48
[5] COX RH, 1969, J MAGN RESON, V1, P432
[6] GROUND STATES OF SIGMA-BONDED MOLECULES .9. MINDO-2 METHOD
DEWAR, MJS
HASELBAC.E
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1970, 92 (03) : 590 - +
[7] SOLVENT INTERACTION WITHIN HARTREE-FOCK SCF MOLECULAR-ORBITAL FORMALISM
GERMER, HA
[J]. THEORETICA CHIMICA ACTA, 1974, 34 (02): : 145 - 155
[8] HORIG HJ, 1974, WISS Z TECH HOCHSCH, V255, P149
[9] THEORETICAL STUDIES OF SOLVENT EFFECTS ON NUCLEAR SPIN-SPIN COUPLING CONSTANTS .2. CUBIC CLOSEST PACKED CLUSTER MODEL
JOHNSTON, MD
BARFIELD, M
[J]. JOURNAL OF CHEMICAL PHYSICS, 1971, 55 (07) : 3483 - &
[10] THEORETICAL STUDIES OF SOLVENT EFFECTS ON NUCLEAR SPIN-SPIN COUPLING CONSTANTS .1. REACTION FIELD MODEL
JOHNSTON, MD
BARFIELD, M
[J]. JOURNAL OF CHEMICAL PHYSICS, 1971, 54 (07) : 3083 - &

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