14N electric field gradient in trimethylamine complexes as a diagnostic for formation of ion pairs

被引:19
作者
Domene, C [1 ]
Fowler, PW [1 ]
Legon, AC [1 ]
机构
[1] Univ Exeter, Sch Chem, Exeter EX4 4QD, Devon, England
关键词
D O I
10.1016/S0009-2614(99)00736-8
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
Electric field gradients at N and Cl nuclei are calculated as functions of separation in ion-pair and neutral-monomer models of(CH3)(3)N/F-2 and (CH3)(3)N/ClF. Comparison of the predictions with the previously measured nuclear quadrupole coupling constants for these complexes supports the attribution of significant ion-pair character to both species. (C) 1999 Elsevier Science B.V. All rights reserved.
引用
收藏
页码:463 / 470
页数:8
相关论文
共 19 条
[1]  
BAKER J, 1989, J CHEM SOC F2, P901
[2]  
BETTINGER HF, IN PRESS
[3]   Rotational spectroscopy of mixtures of trimethylamine and fluorine: Identification of the ion pair [(CH3)(3)NF](+)center dot center dot center dot F- the gas phase [J].
Bloemink, HI ;
Cooke, SA ;
Holloway, JH ;
Legon, AC .
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION IN ENGLISH, 1997, 36 (12) :1340-1342
[4]   Mulliken inner complexes [(CH3)(3)NCl](+)center dot center dot center dot F- in pre-reactive mixtures of trimethylamine and chlorine monofluoride: Identification and characterisation by rotational spectroscopy [J].
Bloemink, HI ;
Holloway, JH ;
Legon, AC .
CHEMICAL PHYSICS LETTERS, 1996, 254 (1-2) :59-68
[5]   MOLECULAR STRUCTURE AND NUCLEAR QUADRUPOLE COUPLING-CONSTANTS OF MONOCHLOROAMINE FROM MICROWAVE SPECTROSCOPY [J].
CAZZOLI, G ;
FAVERO, PG ;
LISTER, DG .
JOURNAL OF MOLECULAR SPECTROSCOPY, 1972, 42 (02) :286-&
[6]  
EDWARDS HGM, 1976, J CHEM SOC P2, P984
[7]   MOLECULAR-BEAM ZEEMAN EFFECT AND DIPOLE-MOMENT SIGN OF CIF [J].
FABRICANT, B ;
MUENTER, JS .
JOURNAL OF CHEMICAL PHYSICS, 1977, 66 (12) :5274-5277
[8]  
Frisch M.J., 1995, GAUSSIAN 94 REVISION
[9]   The intermolecular interaction between amines and F2.: An ab initio study [J].
Karpfen, A .
CHEMICAL PHYSICS LETTERS, 1999, 299 (05) :493-502
[10]  
LAZZERETTI P, 1993, SYSMO PACKAGE