Abstract
A comparative of quantum mechanical Calculations on adsorption of CCl2O by Carbon-Carbon & Aluminum -Nitride Nanotubes
A. Kazemi Babaheydari*1
DOI : http://dx.doi.org/10.13005/ojc/310209
Abstract:
In this paper, is calculated structural optimization and interactions on surface nanotubes (AlN,CNT) and phosgene. Based on the optimized ground state geometries using B3LYP/6-31G* method, the NBO analysis of donor-acceptor (bond- anti bond) interactions revealed that the stabilizationenergies associated with the electronic delocalization.
Keywords:molecular orbital (MO); B3LYP; Natural Bond Orbital (NBO); phosgene; Aluminum -Nitride
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