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Author Arioğlu, Çağla ♦ Tamer, Ömer ♦ Başoğlu, Adil ♦ Avci, Davut ♦ Atalay, Yusuf
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Language English
Subject Keyword CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS ♦ ACETATES ♦ CARBON 13 ♦ CHEMICAL SHIFT ♦ COMPUTERIZED SIMULATION ♦ CORRELATIONS ♦ DENSITY FUNCTIONAL METHOD ♦ DIPOLE MOMENTS ♦ ENERGY GAP ♦ HYDROGEN 1 ♦ MOLECULAR ORBITAL METHOD ♦ MOLECULES ♦ NMR SPECTRA ♦ NONLINEAR PROBLEMS ♦ NUCLEAR MAGNETIC RESONANCE ♦ POLARIZABILITY ♦ PYRIDINIUM COMPOUNDS ♦ VIBRATIONAL STATES
Abstract The geometry optimization of 2-amino-5-nitroprydinium trifluoroacetate molecule was carried out by using Becke’s three-parameter exchange functional in conjunction with the Lee-Yang-Parr correlation functional (B3LYP) level of density functional theory (DFT) and 6-311++G(d,p) basis set at GAUSSIAN 09 program. The vibration spectrum of the title compound was simulated to predict the presence of functional groups and their vibrational modes. The highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies were calculated at the same level, and the obtained small energy gap shows that charge transfer occurs in the title compound. The molecular dipole moment, polarizability and hyperpolarizability parameters were determined to evaluate nonlinear optical efficiency of the title compound. Finally, the {sup 13}C and {sup 1}H Nuclear Magnetic Resonance (NMR) chemical shift values were calculated by the application of the gauge independent atomic orbital (GIAO) method. All of the calculations were carried out by using GAUSSIAN 09 program.
ISSN 0094243X
Educational Use Research
Learning Resource Type Article
Publisher Date 2016-03-25
Publisher Place United States
Volume Number 1722
Issue Number 1


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