Copper(II) and cobalt(II) complexes of 2,6-diacetylpyridine bis(O-methyloxime): A theoretical investigation
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Tarih
2012
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Pleiades Publishing Inc
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
The molecular geometries and vibrational frequencies of the title compounds in the ground state are calculated using the Hartree-Fock (HF) and density functional theory (DFT/B3LYP) methods with the LANL2DZ basis set and compared with the experimental data. The calculated results show that the optimized geometries can well reproduce the crystal structural parameters, and the theoretical vibrational frequencies show good agreement with the experimental values. The energetic behavior of the title compounds in solvent media is examined using the B3LYP method with the LANL2DZ basis set by applying the Onsager and polarizable continuum model (PCM). In addition, molecular electrostatic potential (MEP) and frontier molecular orbital (FMO) analyses of the title compounds are investigated by theoretical calculations.
Açıklama
Anahtar Kelimeler
2,6-diacetylpyridine bis(O-methyloxime), IR spectroscopy, ab initio calculations, molecular electrostatic potential, frontier molecular orbitals
Kaynak
Journal of Structural Chemistry
WoS Q Değeri
Q4
Scopus Q Değeri
Q3
Cilt
53
Sayı
2
