• Annoji Reddy R.
• Ravikantha M. N.
• Hanumanagoud H.

In the present work, several molecular properties of a novel benzofuran derivative; 7-methoxy-benzofuran-2-carboxylic acid (7MBC) were explored computationally from density functional theory (DFT) techniques embedded the Gaussian software using hybrid exchange-Correlation function, B3LYP with 6311+(d,p) basis set. The reported harmonic wavenumbers are in excellent agreement with the experimental FT-IR values. Molecular properties such as FMO, GRDs and MEP are explored to understand the chemical reactivity of the given molecule. the HOMO–LUMO energy gap (4.189 eV) suggest higher polarizability and hence this benzofuran derivative is expected to be soft as well as reactive and have favorable NLO futures. NLO properties such as polarizability, first and second order static hyperpolarizability were evaluated to explore the probable NLO applications.

Benzofuran, DFT, FMO, MEP, NLO

"EXPLORING MOLECULAR PROPERTIES OF A NOVEL BENZOFURAN DERIVATIVE USING DENSITY FUNCTIONAL THEORY", International Journal of Emerging Technologies and Innovative Research (www.jetir.org), ISSN:2349-5162, Vol.10, Issue 8, page no.g654-g663, August-2023, Available :http://www.jetir.org/papers/JETIR2308673.pdf

"EXPLORING MOLECULAR PROPERTIES OF A NOVEL BENZOFURAN DERIVATIVE USING DENSITY FUNCTIONAL THEORY", International Journal of Emerging Technologies and Innovative Research (www.jetir.org | UGC and issn Approved), ISSN:2349-5162, Vol.10, Issue 8, page no. ppg654-g663, August-2023, Available at : http://www.jetir.org/papers/JETIR2308673.pdf