NMR and NBO calculation of benzimidazoles and pyrimidines: Nano physical parameters investigation
Author(s) -
Majid Monajjemi
Publication year - 2012
Publication title -
international journal of the physical sciences
Language(s) - English
Resource type - Journals
ISSN - 1992-1950
DOI - 10.5897/ijps11.507
Subject(s) - natural bond orbital , nano , materials science , computational chemistry , chemistry , composite material , density functional theory
Six theoretical methods were used for the calculation of physical parameters for derivatives of pyrimidines and benzimidazols. We used Gaussian 98 at NMR and NBO calculations by using HF method with 6-31G, 6-31G* and 6-31+G basis set and B3LYP, BLYP and B3PW91 methods with 6-31G basis set. Chemical shift was drawn curve for all of the atoms in each molecule. The thermo chemical
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