Comprehensive understanding of Methyl 2-Naphthyl Ether Molecule by Ab Initio Calculation method

Gokila A

doi:10.54392/irjmt2323

Authors

Gokila A Department of Science and Humanities, Sri Eshwar College of Engineering, Coimbatore-641202, Tamil Nadu, India Author

DOI:

https://doi.org/10.54392/irjmt2323

Keywords:

Methyl 2-Naphthyl Ether, HOMO-LUMO, NBO analysis, Hyperpolarisability

Abstract

The development of the geometrical structure and vibrational wave numbers of Methyl 2-Naphthyl Ether molecule (M2NE) are done with the help of ab initio HF- and Density functional method (DFT/B3LYP) of 6-31G(d, p) basis set. HF and DFT calculations optimize the geometric structure of the selected molecule. The B3LYP density functional method, with a base of 6-31G (d, p), is the best level of theory to repeat the expected wave numbers. Density functional theory was used to calculate the first hyperpolarization (β), electrical dipole moment (μ) of the examined molecule. The results of the calculations also show that a natural bond orbital (NBO) analysis of the M2NE could be performed. The FT-IR and FT-Raman spectrum were theoretically constructed for the title compound. There was a detailed understanding of FTIR and FT-Raman spectrum from experimental analysis. The considered HOMO and LUMO energies demonstrate that charge transfer takes place inside the molecule.

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