An Orbital‐Overlap Complement to Atomic Partial Charge
نویسندگان
چکیده
منابع مشابه
Theoretical Study of the Correlation between 14N NQCC and Its Partial Atomic Charge in Amino Derivatives of Adamantane
The electronic structures and the electrostatic potential of some amino derivatives of adamantane have been studied using the density functional theory. The partial atomic charges and nuclear quadrupole coupling constants (NQCC) of 14N nucleus of the considered molecules have been reported. The partial atomic charges are calculated with two methods for 14N nucleus: Mulliken charges and natural ...
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ژورنال
عنوان ژورنال: Angewandte Chemie International Edition
سال: 2017
ISSN: 1433-7851,1521-3773
DOI: 10.1002/anie.201702715