An X-ray and DFT Computational Study on 1-(Naphthalene-2-yl)-2-(1H-pyrazol-1-yl) ethanone O-butyl Oxime
Küçük Resim Yok
Tarih
2012
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Elsevier
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
The title compound, 1-(naphthalene-2-yl)-2-(1H-pyrazol-1-yl)ethanone O-butyl oxime, I, was synthesized. The crystal and molecular structures of I were determined by IR, H-1-NMR, mass spectrum, elemental analysis and X-ray single crystal diffraction. Molecular geometry from X-ray experiment of I in the ground state was compared using the Density Functional Theory (DFT) with B3LYP/6-311G(d,p) basis set. In addition, DFT calculation, molecular electrostatic potentials (MEP) and frontier molecular orbitals of I were performed at the B3LYP/6-311G(d,p) level of the theory.
Açıklama
Anahtar Kelimeler
crystal structure, DFT, molecular electrostatic potential, frontier molecular orbitals
Kaynak
Chinese Journal of Structural Chemistry
WoS Q Değeri
Q4
Scopus Q Değeri
Cilt
31
Sayı
2
