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Title: A theoretical study on 2-amino-5-nitroprydinium trifluoroaceta

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.

Authors:
; ; ; ;  [1]
  1. Sakarya University, Faculty of Arts and Sciences, Department of Physics, 54187, Sakarya (Turkey)
Publication Date:
OSTI Identifier:
22591001
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1722; Journal Issue: 1; Conference: BPU-9: 9. international physics conference of the Balkan Physical Union, Istanbul (Turkey), 24-27 Aug 2015; Other Information: (c) 2016 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 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

Citation Formats

Arioğlu, Çağla, E-mail: caglaarioglu@gmail.com, Tamer, Ömer, E-mail: omertamer@sakarya.edu.tr, Başoğlu, Adil, E-mail: abasoglu@sakarya.edu.tr, Avci, Davut, E-mail: davci@sakarya.edu.tr, and Atalay, Yusuf, E-mail: yatalay@sakarya.edu.tr. A theoretical study on 2-amino-5-nitroprydinium trifluoroaceta. United States: N. p., 2016. Web. doi:10.1063/1.4944220.
Arioğlu, Çağla, E-mail: caglaarioglu@gmail.com, Tamer, Ömer, E-mail: omertamer@sakarya.edu.tr, Başoğlu, Adil, E-mail: abasoglu@sakarya.edu.tr, Avci, Davut, E-mail: davci@sakarya.edu.tr, & Atalay, Yusuf, E-mail: yatalay@sakarya.edu.tr. A theoretical study on 2-amino-5-nitroprydinium trifluoroaceta. United States. doi:10.1063/1.4944220.
Arioğlu, Çağla, E-mail: caglaarioglu@gmail.com, Tamer, Ömer, E-mail: omertamer@sakarya.edu.tr, Başoğlu, Adil, E-mail: abasoglu@sakarya.edu.tr, Avci, Davut, E-mail: davci@sakarya.edu.tr, and Atalay, Yusuf, E-mail: yatalay@sakarya.edu.tr. Fri . "A theoretical study on 2-amino-5-nitroprydinium trifluoroaceta". United States. doi:10.1063/1.4944220.
@article{osti_22591001,
title = {A theoretical study on 2-amino-5-nitroprydinium trifluoroaceta},
author = {Arioğlu, Çağla, E-mail: caglaarioglu@gmail.com and Tamer, Ömer, E-mail: omertamer@sakarya.edu.tr and Başoğlu, Adil, E-mail: abasoglu@sakarya.edu.tr and Avci, Davut, E-mail: davci@sakarya.edu.tr and Atalay, Yusuf, E-mail: yatalay@sakarya.edu.tr},
abstractNote = {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.},
doi = {10.1063/1.4944220},
journal = {AIP Conference Proceedings},
number = 1,
volume = 1722,
place = {United States},
year = {Fri Mar 25 00:00:00 EDT 2016},
month = {Fri Mar 25 00:00:00 EDT 2016}
}