UGC Approved Journal no 63975(19)

ISSN: 2349-5162 | ESTD Year : 2014
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Volume 10 Issue 8
August-2023
eISSN: 2349-5162

UGC and ISSN approved 7.95 impact factor UGC Approved Journal no 63975

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Published Paper ID:
JETIR2308673


Registration ID:
523855

Page Number

g654-g663

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Title

EXPLORING MOLECULAR PROPERTIES OF A NOVEL BENZOFURAN DERIVATIVE USING DENSITY FUNCTIONAL THEORY

Abstract

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.

Key Words

Benzofuran, DFT, FMO, MEP, NLO

Cite This Article

"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

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2349-5162 | Impact Factor 7.95 Calculate by Google Scholar

An International Scholarly Open Access Journal, Peer-Reviewed, Refereed Journal Impact Factor 7.95 Calculate by Google Scholar and Semantic Scholar | AI-Powered Research Tool, Multidisciplinary, Monthly, Multilanguage Journal Indexing in All Major Database & Metadata, Citation Generator

Cite This Article

"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

Publication Details

Published Paper ID: JETIR2308673
Registration ID: 523855
Published In: Volume 10 | Issue 8 | Year August-2023
DOI (Digital Object Identifier): http://doi.one/10.1729/Journal.35913
Page No: g654-g663
Country: Hagaribommana Halli, Karnataka, India .
Area: Physics
ISSN Number: 2349-5162
Publisher: IJ Publication


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