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Investigation of the electronic structure of 4‐chlorophenylisoxazole and 4‐chloroisoxazoline by NQR spectroscopy and quantum‐chemical calculations
Author(s) -
Poleshchuk O. Kh.,
Nogaj B.,
Latosińska J. N.,
Koput J.,
Babushkina T. A.,
Sokolov S. D.
Publication year - 1994
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/mrc.1260321002
Subject(s) - mindo , isoxazole , chemistry , ring (chemistry) , chlorine atom , atom (system on chip) , quantum chemical , molecule , computational chemistry , position (finance) , spectroscopy , crystallography , stereochemistry , medicinal chemistry , quantum mechanics , organic chemistry , physics , finance , computer science , economics , embedded system
35 Cl NQR spectra of substituted phenylisoxazoles and isoxazolines were analysed. For certain molecules the atom charges and orbital populations were calculated with the MINDO/3 method. It was proved that a chlorine atom at position 4 on an isoxazole ring transmits the influence from the phenyl ring at position 3 to the phenyl ring at position 5 on the isoxazole ring through the system of π‐bonds.