Computational Studies and Energies for the Dioxa-Pentaazaheptacyclo-Hentriaconta-Octaen-One through Density Functional Theory and Natural Bond Orbital

Abstract

Abstract:In this paper, the molecular structure and electronic properties of 2, 18,19,20,20.01,8.03,7.09,14.024,11,13,17(31),18,24,26, were calculated by the B3LYP density functional model using 6-31G, 6-311G, 6-311++G and 6-311++G(d,p) basis sets. B3LYP calculation results indicated some selected bond length and bond angle values for this molecule. The optimized geometries and frequencies of the stationary point and the minimum-energy of this structure were recognized. The obtained results were compared with the corresponding experimental data. Trustworthiness of this results is confirmed by good agreement with the experimental analyzes of this structure. The results obtained by different basis sets were compared and the necessity of correlation methods for studying these systems is discussed.