C-13 NMR - SUBSTITUENT EFFECTS ON ONE-BOND N-15-C-13 COUPLING-CONSTANTS IN ANILINES AND ANILINIUM IONS

被引：17
作者：
AXENROD, T
WIEDER, MJ
KHIN, T
WEBB, GA
YEH, HJC
BULUSU, S
机构：
[1] CUNY CITY COLL,DEPT CHEM,NEW YORK,NY 10031
[2] UNIV SURREY,DEPT CHEM PHYS,GUILDFORD GU2 5XH,SURREY,ENGLAND
[3] NIAMDD,CHEM LAB,BETHESDA,MD 20014
[4] USA,ARMAMENT RES & DEV COMMAND,DIV ENERGET MAT,DOVER,NJ 07801
来源：
ORGANIC MAGNETIC RESONANCE | 1979年 / 12卷 / 01期
关键词：
D O I：
10.1002/mrc.1270120102
中图分类号：
O65 [分析化学];
学科分类号：
070302 ; 081704 ;
摘要：
1J(15N13C) values obtained from FT 13C NMR spectra were measured for a number of 15N‐enriched aniline derivatives and are found to exhibit varying degrees of dependence on the nature of the ring substituent. Theoretical calculations of 1J(15N13C) values for representative members of the systems examined were made using INDO parameters and a ‘sum‐over‐states’ perturbation approach. The calculated coupling constants are generally in fair agreement with experimental values when the integral products SN2(o)SC2(o) and (r−3)N(r−3)C have values of 34.437 au−6 and 2.770 au−6, respectively. Copyright © 1979 Heyden & Son Ltd.
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页码：1 / 4
页数：4
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共 20 条
[11]   Finite perturbation theory for nuclear spin coupling constants [J].
Pople, J. A. ;
McIver, J. W., Jr. ;
Ostlund, N. S. .
CHEMICAL PHYSICS LETTERS, 1967, 1 (10) :465-466
[12]   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-&
[13]   ELECTRON COUPLED INTERACTIONS BETWEEN NUCLEAR SPINS IN MOLECULES [J].
RAMSEY, NF .
PHYSICAL REVIEW, 1953, 91 (02) :303-307
[14]   INTERACTIONS BETWEEN NUCLEAR SPINS IN MOLECULES [J].
RAMSEY, NF ;
PURCELL, EM .
PHYSICAL REVIEW, 1952, 85 (01) :143-144
[15]   THEORY AND CALCULATION OF CARBON-NITROGEN SPIN-SPIN COUPLING-CONSTANTS [J].
SCHULMAN, JM ;
VENANZI, T .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1976, 98 (16) :4701-4705
[16]   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-+
[17]   N-15-C-13 SPIN-SPIN COUPLING-CONSTANTS IN SOME ANILINE DERIVATIVES [J].
WASYLISHEN, RE .
CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE, 1976, 54 (05) :833-839
[18]  
WHIFFEN DH, 1964, J CHIM PHYS PCB, V61, P1589
[19]   NUCLEAR MAGNETIC RESONANCE STUDIES OF BONDING IN AROMATIC SYSTEMS . A CORRELATION OF HAMMETT SIGMA CONSTANTS WITH METHYL C13-H COUPLING CONSTANTS AND CHEMICAL SHIFTS [J].
YODER, CH ;
TUCK, RH ;
HESS, RE .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1969, 91 (03) :539-&
[20]  
1977, PROGR NMR SPECTROSCO, V11, P149
12