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| An X-ray and DFT Computational Study on 1-（Naphthalene-2-yl）-2-（1H-pyrazol-1-yl） ethanone O-butyl Oxime | |
| 引用本文： | Zarife Sibel SAHN,Zeynep ZDEMR,Arzu KARAKURT,Samil ISIK. An X-ray and DFT Computational Study on 1-（Naphthalene-2-yl）-2-（1H-pyrazol-1-yl） ethanone O-butyl Oxime[J]. 结构化学, 2012, 31(2): 262-270 |
| 作者姓名： | Zarife Sibel SAHN Zeynep ZDEMR Arzu KARAKURT Samil ISIK |
| 作者单位： | Department of Physics, Faculty of Arts and Sciences, Ondokuz Mayιs University;Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Inonu University |
| 基金项目： | the Faculty of Arts and Sciences, Ondokuz Mayιs University, Turkey, for the use of the Stoe IPDSII diffractometer (purchased under grant No. F279 of the University Research Fund) |
| 摘 要： | 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, 1H-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. |
| 关 键 词： | crystal structure DFT molecular electrostatic |
An X-ray and DFT Computational Study on 1-(Naphthalene-2-yl)-2-(1H-pyrazol-1-yl) ethanone O-butyl Oxime |
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| Zarife Sibel SAHIN , Zeynep OZDEMIR , Arzu KARAKURT , Samil ISIK. An X-ray and DFT Computational Study on 1-(Naphthalene-2-yl)-2-(1H-pyrazol-1-yl) ethanone O-butyl Oxime[J]. Chinese Journal of Structural Chemistry, 2012, 31(2): 262-270 | |
| Authors: | Zarife Sibel SAHIN Zeynep OZDEMIR Arzu KARAKURT Samil ISIK |
| Affiliation: | 1. Department of Physics, Faculty of Arts and Sciences, Ondokuz Mayts University, Kurupelit, 55139 Samsun, Turkey 2. Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Inonu University, Malatya, Turkey |
| Abstract: | 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, 1H-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. |
| Keywords: | crystal structure DFT molecular electrostaticpotential frontier molecular orbitals |
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