A density functional approach toward structural features and properties of C20…N2X2 (X = H, F, Cl, Br, Me) molecules

Autor:	Morteza Zaman Fashami, Amir Hossein Hakimioun, Reza Ghiasi
Rok vydání:	2014
Předmět:	Chemistry Chemical shift Energy minimization Spectral line Computer Science Applications Crystallography Computational Theory and Mathematics Computational chemistry Density of states Molecule Molecular orbital Physical and Theoretical Chemistry HOMO/LUMO Natural bond orbital
Zdroj:	Journal of Theoretical and Computational Chemistry. 13:1450023
ISSN:	1793-6888 0219-6336
DOI:	10.1142/s0219633614500230
Popis:	In this work, the interaction of C 20 with N 2 X 2 ( X = H , F , Cl , Br , Me ) molecules has been explored using the B3LYP, M062x methods and 6-311G(d,p) and 6-311+G(d,p) basis sets. The interaction energies (IEs) obtained with standard method were corrected by basis set superposition error (BSSE) during the geometry optimization for all molecules at the same levels of theory. It was found C 20… N 2 H 2 interaction is stronger than the interaction of other N 2 X 2 ( X = F , Cl , Br , Me ) with C 20. Highest occupied and lowest unoccupied molecular orbitals (HOMO and LUMO, respectively) levels are illustrated by density of states spectra (DOS). The nucleus-independent chemical shifts (NICSs) confirm that C 20… N 2 X 2 molecules exhibit aromatic characteristics. Geometries obtained from DFT calculations were used to perform NBO analysis. Also, 14 N NQR parameters of the C 20… N 2 X 2 molecules are predicted.
Databáze:	OpenAIRE
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