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Polymorphism and CNNC Conformational Isomers of Azines: X‐ray Crystal and Ab Initio Structures of Two Rotational Isomers of Methyl ( para ‐Tolyl) Ketone Azine
Author(s) -
Chen Grace Shiahuy,
Anthamatten Mitchell,
Barnes Charles L.,
Glaser Rainer
Publication year - 1994
Publication title -
angewandte chemie international edition in english
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 0570-0833
DOI - 10.1002/anie.199410811
Subject(s) - azine , ab initio , ketone , chemistry , crystal structure , crystallography , quantum chemical , aryl , conformational isomerism , polymorphism (computer science) , stereochemistry , computational chemistry , molecule , medicinal chemistry , organic chemistry , alkyl , biochemistry , genotype , gene
Conjugative effects are not significant for the conformation of diaryl‐substituted azines such as 1 —whether within the azine unit or between the aryl substituents and the azine or imino units. This was the conclusion of studies of X‐ray crystal structures and quantum chemical calculations.