Quantum mechanical and spectroscopic (FT-IR, FT-Raman, 1 H NMR and UV) investigations of 2-(phenoxymethyl) benzimidazole

…, CY Panicker, C Van Alsenoy, S Ataei, I Yildiz

Index: Mary, Y. Shyma; Jojo; Panicker, C. Yohannan; Van Alsenoy, Christian; Ataei, Sanaz; Yildiz, Ilkay Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, 2014 , vol. 125, p. 12 - 24

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Citation Number: 8

Abstract

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 ...