期刊
MENDELEEV COMMUNICATIONS
卷 30, 期 6, 页码 741-743出版社
ELSEVIER
DOI: 10.1016/j.mencom.2020.11.017
关键词
anisotropic interactions; electrostatic interactions; multipole expansion series; molecular mechanics; force fields; quantitative structure-property relationship; QSPR
资金
- Russian Foundation for Basic Research [18-03-01065a]
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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