UGC Approved Journal no 63975(19)

ISSN: 2349-5162 | ESTD Year : 2014
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Published in:

Volume 1 Issue 6
November-2014
eISSN: 2349-5162

UGC and ISSN approved 7.95 impact factor UGC Approved Journal no 63975

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Published Paper ID:
JETIR1701895


Registration ID:
506666

Page Number

354-372

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Title

Molecular structure, vibrational spectroscopy, NBO and HOMO, LUMO studies of 3-Nitro Benzyl Chloride

Abstract

In the present study, the FT-IR and FT-Raman spectra of 3-Nitro Benzyl Chloride (3NBC) have been recorded in the region 4000–400 cm−1 and 3500–50 cm−1, respectively. The fundamental modes of vibrational frequencies of 3NBC are assigned. Theoretical information on the optimized geometry, harmonic vibrational frequencies, infrared and Raman intensities were obtained by means of ab initio Hartree–Fock (HF) and density functional theory (DFT) gradient calculations with complete relaxation in the potential energy surface using 3-21+G basis set. The vibrational frequencies which were determined experimentally from the spectral data are compared with those obtained theoretically from ab initio Hartree-Fock and DFT-B3LYP. A close agreement was achieved between the observed and calculated frequencies by refinement of the scale factors. The infrared and Raman spectra were also predicted from the calculated intensities. HOMO-LUMO energies, Mulliken’s analyses, APT charges and calculation of thermodynamic properties have also been performed for both the compounds. Mulliken’s population analysis reveals the σ-electron withdrawing character of chlorine atom in benzyl chloride. The calculated HOMO–LUMO energy gap reveals that charge transfer occurs within the molecule. It reflects the chemical activity of the molecule.

Key Words

3-Nitro Benzyl Chloride , DFT, Ab initio, HOMO–LUMO, Mulliken’s analyses, APT charges

Cite This Article

"Molecular structure, vibrational spectroscopy, NBO and HOMO, LUMO studies of 3-Nitro Benzyl Chloride", International Journal of Emerging Technologies and Innovative Research (www.jetir.org), ISSN:2349-5162, Vol.1, Issue 6, page no.354-372, September 2014, Available :http://www.jetir.org/papers/JETIR1701895.pdf

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2349-5162 | Impact Factor 7.95 Calculate by Google Scholar

An International Scholarly Open Access Journal, Peer-Reviewed, Refereed Journal Impact Factor 7.95 Calculate by Google Scholar and Semantic Scholar | AI-Powered Research Tool, Multidisciplinary, Monthly, Multilanguage Journal Indexing in All Major Database & Metadata, Citation Generator

Cite This Article

"Molecular structure, vibrational spectroscopy, NBO and HOMO, LUMO studies of 3-Nitro Benzyl Chloride", International Journal of Emerging Technologies and Innovative Research (www.jetir.org | UGC and issn Approved), ISSN:2349-5162, Vol.1, Issue 6, page no. pp354-372, September 2014, Available at : http://www.jetir.org/papers/JETIR1701895.pdf

Publication Details

Published Paper ID: JETIR1701895
Registration ID: 506666
Published In: Volume 1 | Issue 6 | Year November-2014
DOI (Digital Object Identifier):
Page No: 354-372
Country: COIMBATORE, Tamilnadu, India .
Area: Engineering
ISSN Number: 2349-5162
Publisher: IJ Publication


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