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Ab Initio Studies of the [AX] 2 Spin Systems of cis ‐ and trans ‐N 2 F 2
Author(s) -
Jaszuński Michał,
Helgaker Trygve,
Ruud Kenneth
Publication year - 1996
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/(sici)1097-458x(199608)34:8<646::aid-omr947>3.0.co;2-5
Subject(s) - chemistry , ab initio , spin (aerodynamics) , coupling constant , ab initio quantum chemistry methods , computational chemistry , spectrum (functional analysis) , molecular physics , thermodynamics , quantum mechanics , molecule , physics , organic chemistry
Ab initio calculations of all indirect spin–spin coupling constants in the cis and trans isomers of N 2 F 2 are discussed. The accuracy of the theoretical results is estimated and their values are compared with recent experimental data. Ab initio calculated values can be helpful in the analysis of the spectrum of [AX] 2 spin systems as they are sufficiently accurate and provide information not available from experiment.