DFT electronic structure calculations, spectroscopic studies, and normal coordinate analysis of 2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl acetate
- Title
- DFT electronic structure calculations, spectroscopic studies, and normal coordinate analysis of 2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl acetate
- Creator
- Muthu S.; Elamuruguporchelvi E.; Varghese A.
- Description
- The solid phase FTIR and FT-Raman spectra of 2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl acetate (25N2LCPA) have been recorded 450-4000 cm-1 and 100-4000 cm-1 respectively. The normal coordinate analysis was carried out to confirm the precision of the assignments. DFT calculations have been performed giving energies, optimized structures, harmonic vibrational frequencies and IR intensities. The structure of the molecule was optimized and the structural characteristics were determined by density functional theory (DFT) using B3LYP method with 6-31+G(d,p) basis set. The detailed interpretation of the vibrational spectra has been carried out with aid of normal coordinate analysis (NCA) following the scaled quantum mechanical force field methodology. The Vibrational frequencies are calculated in the above method and are compared with experimental frequencies which yield good agreement between observed and calculated frequencies. Stability of the molecule arising from hyper conjugative interactions, charge delocalization has been analyzed using natural bond orbital (NBO) analysis. In addition, Frontiers molecular orbital and molecular electrostatic potential were computed by using Density Functional Theory (DFT) B3LYP/6-31+G(d,p) basis set. The calculated HOMO and LUMO energies show that charge transfer occurs in the molecule. 2014 Elsevier B.V. All rights reserved.
- Source
- Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, Vol-138, pp. 743-752.
- Date
- 2015-01-01
- Publisher
- Elsevier
- Subject
- DFT; FTIR and FT-Raman spectra; HOMO-LUMO; NBO; NCA
- Coverage
- Muthu S., Department of Physics, Sri Venkateswara College of Engg, Sriperumbudur, Tamil Nadu, 602105, India; Elamuruguporchelvi E., Department of Physics, Kanchi Pallavan Engineering College, Kanchipuram, Tamil Nadu, 631502, India; Varghese A., Department of Chemistry, Christ University, Bangalore, 560029, India
- Rights
- Restricted Access
- Relation
- ISSN: 13861425; PubMed ID: 25544190; CODEN: SAMCA
- Format
- Online
- Language
- English
- Type
- Article
Collection
Citation
Muthu S.; Elamuruguporchelvi E.; Varghese A., “DFT electronic structure calculations, spectroscopic studies, and normal coordinate analysis of 2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl acetate,” CHRIST (Deemed To Be University) Institutional Repository, accessed February 24, 2025, https://archives.christuniversity.in/items/show/17216.