SOME SUM-OVER-STATES PERTURBATION CALCULATIONS OF F-19-C-13 COUPLING-CONSTANTS FOR SOME CARBOCATIONS AND RELATED FLUOROBENZENES

被引：10

作者：

DUANGTHAI, S ^{[1
]}

WEBB, GA ^{[1
]}

机构：

[1] UNIV SURREY,DEPT CHEM PHYS,GUILDFORD GU2 5XH,SURREY,ENGLAND

来源：

ORGANIC MAGNETIC RESONANCE | 1979年 / 12卷 / 02期

关键词：

D O I：

10.1002/mrc.1270120212

中图分类号：

O65 [分析化学];

学科分类号：

070302 ; 081704 ;

摘要：

Sum‐over‐states perturbation calculations within the INDO framework are reported for 24 1J(FC) and 34 3J(FC) couplings. In general, satisfactory agreement with the experimental data is obtained when the integral products SF2(O) SC2(O) and 〈r−3〉F 〈r−3〉C take the values of 136.543 au−6 and 58.352 au−6, respectively, for the 1J(FC) couplings. The corresponding values for the 3J(FC) couplings are 29.520 au−6 and 44.340 au−6, respectively. All of the 1J(FC) values are predicted to be negative, whereas all of the 3J(FC) values are calculated with positive signs. The results indicate the importance of including the contact, orbital and dipolar contributions in the calculations. Copyright © 1979 Heyden & Son Ltd.

引用

页码：98 / 100

页数：3

共 11 条

[1] SELF-CONSISTENT PERTURBATION THEORY OF NUCLEAR SPIN-COUPLING CONSTANTS - APPLICATION TO COUPLINGS INVOLVING CARBON AND FLUORINE [J].

BLIZZARD, AC ;

SANTRY, DP .

JOURNAL OF CHEMICAL PHYSICS, 1971, 55 (02) :950-&

[2] C-13 NUCLEAR MAGNETIC-RESONANCE STUDIES OF SOME FLUORINATED AND TRIFLUOROMETHYLATED AROMATIC-COMPOUNDS - STUDIES ON C-13-F-19 COUPLING-CONSTANTS [J].

DODDRELL, D ;

BARFIELD, M ;

ADCOCK, W ;

AURANGZEB, M ;

JORDAN, D .

JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2, 1976, (04) :402-412

[3] FLUOROPYRIDINES C-13 CHEMICAL-SHIFTS AND CARBON-FLUORINE COUPLING-CONSTANTS [J].

LICHTER, RL ;

WASYLISHEN, RE .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1975, 97 (07) :1808-1813

[4] F-19 NMR-STUDIES OF FLUOROAROMATIC SYSTEMS WITH COMPLETE PROTON DECOUPLING - SIGNS AND MAGNITUDES OF CERTAIN F=F AND C=F-C-13 SPIN-SPIN COUPLINGS [J].

MANATT, SL ;

COOPER, MA .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1977, 99 (14) :4561-4567

[5] MOLECULAR ORBITAL THEORY OF ELECTRONIC STRUCTURE OF ORGANIC COMPOUNDS .1. SUBSTITUENT EFFECTS AND DIPOLE MOMENTS [J].

POPLE, JA ;

GORDON, M .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1967, 89 (17) :4253-&

[6] ELECTRON COUPLED INTERACTIONS BETWEEN NUCLEAR SPINS IN MOLECULES [J].

RAMSEY, NF .

PHYSICAL REVIEW, 1953, 91 (02) :303-307

[7] STABLE CARBOCATIONS .185. CARBON-FLUORINE SPIN-SPIN COUPLING IN CARBOCATIONS [J].

SPEAR, RJ ;

FORSYTH, DA ;

OLAH, GA .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1976, 98 (09) :2493-2500

[8] CALCULATION OF NUCLEAR SPIN-SPIN COUPLING CONSTANTS USING CNDO/2 AND INDO SCFMO METHODS - INCLUSION OF ORBITAL AND SPIN-DIPOLAR COMPONENTS [J].

TOWL, ADC ;

SCHAUMBURG, K .

MOLECULAR PHYSICS, 1971, 22 (01) :49-+

[9]

TUNKHIN, 1977, ORG MAGN RESON, V10, P175

[10]

WASYLISHEN RE, 1977, ANNUAL REPORTS NMR S, V7, P245

← 1 2 →