Evaluation of molecular mechanics methods for the calculation of the barriers to planarity and pseudorotation of small ring molecules
Тип публикации: Journal Article
Дата публикации: 1990-03-01
SJR: —
CiteScore: —
Impact factor: —
ISSN: 00223654, 15415740
Physical and Theoretical Chemistry
General Engineering
Краткое описание
Molecular mechanics (MM2) methods have been utilized to estimate the barriers to planarity and/or pseudorotation for 23 small ring molecules. These methods were also used to calculate the structural parameters for different conformations of each molecule. In the case of four- and pseudo-four-membered rings (five-membered rings with double bonds), MM2 predicts the structure (dihedral angle) of the equilibrium conformation with good accuracy and does reasonably well in predicting barriers to planarity.
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ГОСТ
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Rosas R. L., Cooper C., Laane J. Evaluation of molecular mechanics methods for the calculation of the barriers to planarity and pseudorotation of small ring molecules // The Journal of Physical Chemistry. 1990. Vol. 94. No. 5. pp. 1830-1836.
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Rosas R. L., Cooper C., Laane J. Evaluation of molecular mechanics methods for the calculation of the barriers to planarity and pseudorotation of small ring molecules // The Journal of Physical Chemistry. 1990. Vol. 94. No. 5. pp. 1830-1836.
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TY - JOUR
DO - 10.1021/j100368a021
UR - https://doi.org/10.1021/j100368a021
TI - Evaluation of molecular mechanics methods for the calculation of the barriers to planarity and pseudorotation of small ring molecules
T2 - The Journal of Physical Chemistry
AU - Rosas, R L
AU - Cooper, C.
AU - Laane, Jaan
PY - 1990
DA - 1990/03/01
PB - American Chemical Society (ACS)
SP - 1830-1836
IS - 5
VL - 94
SN - 0022-3654
SN - 1541-5740
ER -
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BibTex (до 50 авторов)
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@article{1990_Rosas,
author = {R L Rosas and C. Cooper and Jaan Laane},
title = {Evaluation of molecular mechanics methods for the calculation of the barriers to planarity and pseudorotation of small ring molecules},
journal = {The Journal of Physical Chemistry},
year = {1990},
volume = {94},
publisher = {American Chemical Society (ACS)},
month = {mar},
url = {https://doi.org/10.1021/j100368a021},
number = {5},
pages = {1830--1836},
doi = {10.1021/j100368a021}
}
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MLA
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Rosas, R. L., et al. “Evaluation of molecular mechanics methods for the calculation of the barriers to planarity and pseudorotation of small ring molecules.” The Journal of Physical Chemistry, vol. 94, no. 5, Mar. 1990, pp. 1830-1836. https://doi.org/10.1021/j100368a021.