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
Тип публикации: Journal Article
Дата публикации: 1991-01-01
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SJR: 0.318
CiteScore: 4.1
Impact factor: 1.8
ISSN: 08943230, 10991395
Organic Chemistry
Physical and Theoretical Chemistry
Краткое описание
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.
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Shcherbakova I. V. et al. 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 // Journal of Physical Organic Chemistry. 1991. Vol. 4. No. 1. pp. 7-12.
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Shcherbakova I. V., Yudilevich I. A., Kuznetsov E. V., Yufit D. S., Struchkov Y. T. 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 // Journal of Physical Organic Chemistry. 1991. Vol. 4. No. 1. pp. 7-12.
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TY - JOUR
DO - 10.1002/poc.610040103
UR - https://doi.org/10.1002/poc.610040103
TI - 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
T2 - Journal of Physical Organic Chemistry
AU - Shcherbakova, Irina V.
AU - Yudilevich, Iosif A
AU - Kuznetsov, Evgenii V
AU - Yufit, Dmitrii S.
AU - Struchkov, Yurii T
PY - 1991
DA - 1991/01/01
PB - Wiley
SP - 7-12
IS - 1
VL - 4
SN - 0894-3230
SN - 1099-1395
ER -
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@article{1991_Shcherbakova,
author = {Irina V. Shcherbakova and Iosif A Yudilevich and Evgenii V Kuznetsov and Dmitrii S. Yufit and Yurii T Struchkov},
title = {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},
journal = {Journal of Physical Organic Chemistry},
year = {1991},
volume = {4},
publisher = {Wiley},
month = {jan},
url = {https://doi.org/10.1002/poc.610040103},
number = {1},
pages = {7--12},
doi = {10.1002/poc.610040103}
}
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Shcherbakova, Irina V., et al. “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.” Journal of Physical Organic Chemistry, vol. 4, no. 1, Jan. 1991, pp. 7-12. https://doi.org/10.1002/poc.610040103.