Theoretical investigation of phenazine derivatives by using ab initio calculations
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Tarih
2014
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Indian Assoc Cultivation Science
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
Objective of present study is to compute molecular structures, vibrational frequencies and chemical shifts of phenazine derivatives using density functional theory and Hartree-Fock methods and to compare these results with experimental data. Intramolecular N-Ha <-N interactions have been investigated for stabilization of the molecular conformations. Comparisons of theoretical and experimental data exhibit good correlation confirming the reliability of methods employed in this work. Moreover, frontier orbitals and molecular electrostatic potential have been visualized and calculations of the energy band gaps have been interpreted. According to the results of these investigations, we can say that DFT calculations are significantly stable in electronic structures, spectral, frontier orbitals and electrostatic potential analysis for both the phenazine derivatives.
Açıklama
Anahtar Kelimeler
Phenazine derivatives, Density functional theory, Hartree-Fock, IR spectra, HOMO-LUMO gap
Kaynak
Indian Journal of Physics
WoS Q Değeri
Q2
Scopus Q Değeri
Q2
Cilt
88
Sayı
5
