Journal
JOURNAL OF MOLECULAR STRUCTURE
Volume 1155, Issue -, Pages 582-597Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.molstruc.2017.11.049
Keywords
FTIR; DFT; NLO effect; HOMO-LUMO; NBO analysis; Azido-phenylethanones
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Funding
- University Grants Commission, New Delhi, India [41-960/2012 (SR)]
- University Grants Commission, New Delhi, India [41-960/2012 (SR)]
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The Fourier transform infrared (FTIR) spectra of organic compounds 4-fluoro-2-azido-1-phenylethanone (FAP), 4-chloro-2-azido-1-phenylethanone (CAP) and 4-bromo-2-azido-1-phenylethanone (BAP) have been recorded in the region 4000-400 cm(-1). The optimized molecular structure for global minimum energy of the titled molecules is determined by evaluating torsional potentials as a function of rotation angle about free rotation bonds among the substituent groups subjecting them to DFT employing B3LYP functional with 6-311 ++G (d,p) basis set. The vibrational frequencies along with infrared intensities are computed by SQM procedure. The rms error between observed and calculated frequencies is found to be 9.27, 8.17 and 7.95 cm(-1) for FAP, CAP and BAP, respectively which shows good agreement between experimental and scaled values of calculated frequencies obtained by DFT. The vibrational assignments of all the fundamental bands of each molecule are made unambiguously using PED and eigen vectors obtained in the computations. The computed values of dipole moment, polarizability and hyperpolarizability indicate that the titled molecules exhibit NLO behaviour and hence may be considered for potential applicants for the development of NLO materials. HOMO and LUMO energies evaluated in the study demonstrate chemical stability of the molecules. NBO analysis is made to study the stability of the molecules arising from hyper conjugative interactions and charge delocalization. The molecular electrostatic surface potential (MESP) and thermodynamic parameters are also evaluated. (C) 2017 Elsevier B.V. All rights reserved.
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