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| Content Provider | World Health Organization (WHO)-Global Index Medicus |
|---|---|
| Author | Yildiz, Ilkay Van Alsenoy, Christian Ataei, Sanaz Mary, Y. Shyma Jojo, P. J. Panicker, C. Yohannan |
| Description | Author Affiliation: Mary YS ( Department of Physics, Bharathiar University, Coimbatore, Tamil Nadu, India); Jojo PJ ( Department Physics, Fatima Mata National College, Kollam, Kerala, India.); Panicker CY ( Department of Physics, TKM College of Arts and Science, Kollam, Kerala, India.); Van Alsenoy C ( Department of Chemistry, University of Antwerp, B2610 Antwerp, Belgium.); Ataei S ( Ankara University, Institute of Biotechnology, 06100 Tandogan, Ankara, Turkey.); Yildiz I ( Ankara University, Faculty of Pharmacy, Department of Pharmaceutical Chemistry, 06100 Tandogan, Ankara, Turkey.) |
| Abstract | The optimized molecular structure, vibrational frequencies, corresponding vibrational assignments of 2-(phenoxymethyl)benzimidazole have been investigated experimentally and theoretically using Gaussian09 software package. The energy and oscillator strength calculated by time dependent density functional theory results almost compliments with experimental findings. Gauge-including atomic orbital (1)H NMR chemical shifts calculations were carried out and compared with experimental data. The HOMO and LUMO analysis is used to determine the charge transfer within the molecule. The stability of the molecule arising from hyper-conjugative interaction and charge delocalization has been analyzed using NBO analysis. Molecular Electrostatic Potential was performed by the DFT method and the infrared intensities and Raman activities have also been reported. Mulliken's net charges have been calculated and compared with the atomic natural charges. First hyperpolarizability is calculated in order to find its role in non-linear optics. |
| ISSN | 13861425 |
| Volume Number | 125 |
| e-ISSN | 18733557 |
| Journal | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy |
| Language | English |
| Publisher | Elsevier |
| Publisher Date | 2014-05-05 |
| Publisher Place | Great Britain (UK) |
| Access Restriction | One Nation One Subscription (ONOS) |
| Subject Keyword | Benzimidazoles Chemistry Magnetic Resonance Spectroscopy Models, Molecular Quantum Theory Spectrum Analysis, Raman Electrons Molecular Conformation Spectrophotometry, Ultraviolet Spectroscopy, Fourier Transform Infrared Static Electricity Vibration Journal Article Research Support, Non-u.s. Gov't Discipline Spectroscopy |
| Content Type | Text |
| Resource Type | Article |
| Subject | Spectroscopy Atomic and Molecular Physics, and Optics Analytical Chemistry Instrumentation |
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