title: Quantum mechanical and spectroscopic (FT-IR, FT-Raman, ¹H NMR and UV) investigations of 2-(phenoxymethyl)benzimidazole.
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.
authors: Department of Physics, Bharathiar University, Coimbatore, Tamil Nadu, India; Department Physics, Fatima Mata National College, Kollam, Kerala, India. Electronic address: yshymamary@rediffmail.com.
authors: Y Shyma
authors: YS
authors: Mary
authors: Department Physics, Fatima Mata National College, Kollam, Kerala, India.
authors: P J
authors: PJ
authors: Jojo
authors: Department of Physics, TKM College of Arts and Science, Kollam, Kerala, India.
authors: C Yohannan
authors: CY
authors: Panicker
authors: Department of Chemistry, University of Antwerp, B2610 Antwerp, Belgium.
authors: Christian
authors: C
authors: Van Alsenoy
authors: Ankara University, Institute of Biotechnology, 06100 Tandogan, Ankara, Turkey.
authors: Sanaz
authors: S
authors: Ataei
authors: Ankara University, Faculty of Pharmacy, Department of Pharmaceutical Chemistry, 06100 Tandogan, Ankara, Turkey.
authors: Ilkay
authors: I
authors: Yildiz
mesh_terms: D001562:Benzimidazoles / Q000737:chemistry*; D004583:Electrons; D009682:Magnetic Resonance Spectroscopy; D008958:Models, Molecular; D008968:Molecular Conformation; D011789:Quantum Theory; D013056:Spectrophotometry, Ultraviolet; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D055672:Static Electricity; D014732:Vibration
chemical_list: C000593162:2-(phenoxymethyl)benzimidazole; D001562:Benzimidazoles; C031000:benzimidazole
keywords: Benzimidazole; FT-IR; FT-Raman; Hyperpolarizability; PED