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Anisotropic electrostatic models of nitrogen and phosphorus: the variation and the interpretability of the electrostatic parameters in response to structure variation

, 
Arslan Ramilevich Shaimardanov 1
Arslan Ramilevich Shaimardanov
, 
Vladimir Alexandrovich Palyulin 1
Vladimir Alexandrovich Palyulin
10.1016/j.mencom.2020.11.017
Published 2020-11-03
Communication , Volume 30, Issue 6, 741-743
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Shulga D. A., Shaimardanov A. R., Palyulin V. A. Anisotropic electrostatic models of nitrogen and phosphorus: the variation and the interpretability of the electrostatic parameters in response to structure variation // Mendeleev Communications. 2020. Vol. 30. No. 6. pp. 741-743.
GOST all authors (up to 50) Copy
Shulga D. A., Shaimardanov A. R., Palyulin V. A. Anisotropic electrostatic models of nitrogen and phosphorus: the variation and the interpretability of the electrostatic parameters in response to structure variation // Mendeleev Communications. 2020. Vol. 30. No. 6. pp. 741-743.
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TY - JOUR
DO - 10.1016/j.mencom.2020.11.017
UR - https://mendcomm.colab.ws/publications/10.1016/j.mencom.2020.11.017
TI - Anisotropic electrostatic models of nitrogen and phosphorus: the variation and the interpretability of the electrostatic parameters in response to structure variation
T2 - Mendeleev Communications
AU - Shulga, Dmitry Alexandrovich
AU - Shaimardanov, Arslan Ramilevich
AU - Palyulin, Vladimir Alexandrovich
PY - 2020
DA - 2020/11/03
PB - Mendeleev Communications
SP - 741-743
IS - 6
VL - 30
ER -
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@article{2020_Shulga,
author = {Dmitry Alexandrovich Shulga and Arslan Ramilevich Shaimardanov and Vladimir Alexandrovich Palyulin},
title = {Anisotropic electrostatic models of nitrogen and phosphorus: the variation and the interpretability of the electrostatic parameters in response to structure variation},
journal = {Mendeleev Communications},
year = {2020},
volume = {30},
publisher = {Mendeleev Communications},
month = {Nov},
url = {https://mendcomm.colab.ws/publications/10.1016/j.mencom.2020.11.017},
number = {6},
pages = {741--743},
doi = {10.1016/j.mencom.2020.11.017}
}
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Shulga, Dmitry Alexandrovich, et al. “Anisotropic electrostatic models of nitrogen and phosphorus: the variation and the interpretability of the electrostatic parameters in response to structure variation.” Mendeleev Communications, vol. 30, no. 6, Nov. 2020, pp. 741-743. https://mendcomm.colab.ws/publications/10.1016/j.mencom.2020.11.017.

Keywords

anisotropic interactions
electrostatic interactions
force fields
molecular mechanics
multipole expansion series
QSPR
quantitative structure–property relationship

Abstract

The anisotropic electrostatic parameters of truncated multipole expansion (atomic dipole and quadrupole) obtained for a series of nitrogen and phosphorus containing compounds allow for a reasonable physical interpretation and appear to be predictable in response to chemical substituent variation. These findings will be useful for prediction of anisotropic parameters in next generation force fields without the need to resort to quantum chemical calculations.

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