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Geometry of 2‐benzopyrylium and pyrylium cations calculated by semi‐empirical methods. Crystal and molecular structure of 1,3‐dimethyl‐6,7‐dimethoxy‐2‐benzopyrylium perchlorate
Author(s) -
Shcherbakova Irina V.,
Yudilevich Iosif A.,
Kuznetsov Evgenii V.,
Yufit Dmitrii S.,
Struchkov Yurii T.
Publication year - 1991
Publication title -
journal of physical organic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.325
H-Index - 66
eISSN - 1099-1395
pISSN - 0894-3230
DOI - 10.1002/poc.610040103
Subject(s) - mndo , chemistry , mindo , perchlorate , molecular geometry , computational chemistry , crystal structure , energy minimization , crystal (programming language) , geometry , molecule , crystallography , ion , organic chemistry , mathematics , computer science , programming language
X‐ray data on the crystal and molecular structure of 1,3‐dimethyl‐6,7‐ dimethoxy‐2‐benzopyrylium perchlorate show a good correlation with the geometry of the same cation calculated by the MINDO/3 and MNDO methods with total optimization of all geometrical parameters. The geometry of substituted pyrylium cations was determined by the MNDO and AM1 methods. On the basis of the data obtained, some effects of benzo [c] annelation are displayed for the 2‐benzopyrylium cation in comparison with the pyrylium cation.