Theoretical Studies on Molecular Structure and Vibrational Spectra of 2,4-Difluoro-1-Methoxy Benzene and 1-Chloro-3-Methoxy Benzene

R.Rajathi Subbulakshmi¹ , E.Palanichamy ² , M.Arivazhagan ³ , S. Manivel⁴

Section:Research Paper, Product Type: Isroset-Journal
Vol.7 , Issue.3 , pp.34-48, Jun-2019

CrossRef-DOI:   https://doi.org/10.26438/ijsrpas/v7i3.3448

Online published on Jun 30, 2019

Copyright © R.Rajathi Subbulakshmi, E.Palanichamy, M.Arivazhagan , S. Manivel . This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
 

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Abstract :
The FT-IR and FT-Raman spectra Of 2,4-Difluoro-1-Methoxybenzene (DFMB) and 1-Chloro-3-Methoxy Benzene (CMB) have been recorded in the region 4000-400 cm-1 and 3000-50 cm-1 respectively. The DFT computations were employed at the B3LYP methods with 6-311++G(d,p) basis set to determine the Molecular structure and vibrational frequencies of the molecule. The geometry of the molecules were fully optimized, the assignments of vibrational frequencies were done by Total energy distribution (TED) analysis. The theoretically computed vibrational frequencies of (DFMB) and (CMB) were compared with the reported experimental values.The complete data of these molecules provide the information for future development of substituted benzene. The calculated HOMO-LUMO energy gap reveals that the charge transfer occurs within the molecule.The thermodynamic properties like entropies and their correlations with temperatures were obtained. NLO properties related to polarizability and hyperpolarizability are also discussed.

Key-Words / Index Term :
FT-IR, FT-Raman, DFMB, CMB, B3LYP, HOMO-LUMO, NLO

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