Theoretical Study of the Correlation between 14N NQCC and Its Partial Atomic Charge in Amino Derivatives of Adamantane

Document Type : Review Article

Author

School of Chemistry, Damghan University, Damghan, Iran

Abstract

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 bond orbital (NBO). All of the computations were carried out with the Gaussian 03 program and the B3LYP/6-311++G (d, p) level of theory. The results of both methods have reasonably good correlation with NQCC parameter, but the correlation between NBO charges and NQCC of 14N nucleus has been suggested is much better.

Graphical Abstract

Theoretical Study of the Correlation between 14N NQCC and Its Partial Atomic Charge in Amino Derivatives of Adamantane

Keywords

Main Subjects


  • Receive Date: 06 July 2017
  • Revise Date: 27 September 2017
  • Accept Date: 08 October 2017
  • First Publish Date: 01 March 2018