Vibrational Analysis and Non Linear Optical Activity of 3-fluoro-4-methylbenzonitrile

The optimized molecular geometry, mulliken atomic charges, highest occupied molecular orbitals (HOMO) energy, lowest unoccupied molecular orbitals (LUMO) energy, polarizability and the first order hyperpolarizability of 3-fluoro-4-methylbenzonitrile has predicted with the help of quantum chemistry c...

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Veröffentlicht in:Oriental journal of chemistry 2018-01, Vol.34 (3), p.1638-1645
Hauptverfasser: Sugirtha Suni, N. Y., Prasad, L. Guru, Ganapathi Raman, R.
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Sprache:eng
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Zusammenfassung:The optimized molecular geometry, mulliken atomic charges, highest occupied molecular orbitals (HOMO) energy, lowest unoccupied molecular orbitals (LUMO) energy, polarizability and the first order hyperpolarizability of 3-fluoro-4-methylbenzonitrile has predicted with the help of quantum chemistry calculations by density functional theory (DFT) with B3LYP using 6-311++G(d,p) basis set. FTIR and FT-Raman spectra are investigated and compared with the observed data. Observed HOMO-LUMO energy gap offers the evidence for the presence of intermolecular interactions in the compound. First order hyperpolarizability calculated by quantum calculations infers that the title compound was an efficient tool for future applications in the field of non-linear optics. Natural bond orbitals and the thermodynamical properties were also studied by DFT.
ISSN:0970-020X
2231-5039
DOI:10.13005/ojc/340359