Investigation of the Electrical and Optical Activity of Halogen-substituted 2- nitrotoulene by Density Functional Theory

Author:

Lakhera Shradha1,Rana Meenakshi1,Devlal Kamal1

Affiliation:

1. Uttarakhand Open University

Abstract

Abstract The enhancement of NLO activity of the 2-nitrotoulene (2NT) after the substitution of the halogens (F, Cl, Br and I) at the para position of the benzene ring was reported in the paper. All the computational details were mentioned using density functional theory with B3LYP/6-311G basis set. The engagement of the electrophilic and nucleophilic regions in molecules was established using counter plots. Mulliken charge analysis and frontier molecular orbital parameters laid the high chemical reactivity of 2NT molecule after the substitution of F, Cl, Br, and I. Electronic properties were analyzed by computing absorption and emission spectra using time-dependent density functional theory. The Higher Raman intensity modes and higher absorbance intensity curve for iodine substituted 2NT (2NT-I) highlighted the highest reactivity. The lowest band gap was reported for 2NT-I (4.03 eV) that better correlates with the charge and spectral findings. The polarizability parameters set a fair comparison between the NLO activities of the molecules. 2NT-I has the highest values of polarizability parameters among the other molecules.

Publisher

Research Square Platform LLC

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