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ISSN Approved Journal No: 2455-2631 | Impact factor: 8.15 | ESTD Year: 2016
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Issue: June 2022

Volume 7 | Issue 6

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Paper Title: Study of Structure, IR spectra Molecular Polarizatity and Electronic Energy of a drug molecule
Authors Name: Deidutta Maurya , Vipin Kumar
Unique Id: IJSDR2205025
Published In: Volume 7 Issue 5, May-2022
Abstract: There are large number of biological activities, like antiviral, anticancer, antimicrobial and antibiotic activities . A number of bisfuramidine compounds have been found to be endowed with antitumour, anti-Pneumocystis carinii pneumonia (PCP) activity which binds within the malleable minor groove of the duplex DNA in A/T rich regions. There are no imaginary freq it means molecule is fully optimised all the study have been done using dft .The geometry of the molecule and optimisation is done by B3LYP.HOMO AND LUMO is found by DFT The harmonic vibrational frequencies of the molecule w. The vibrational spectra of the molecule is calculated through B3LYP/6-31G* method in 400-3200 cm-1 region
Keywords: Geometry Optimization; HOMO-LUMO; Analysis of IR
Cite Article: "Study of Structure, IR spectra Molecular Polarizatity and Electronic Energy of a drug molecule", International Journal of Science & Engineering Development Research (www.ijsdr.org), ISSN:2455-2631, Vol.7, Issue 5, page no.129 - 133, May-2022, Available :http://www.ijsdr.org/papers/IJSDR2205025.pdf
Downloads: 00096793
Publication Details: Published Paper ID: IJSDR2205025
Registration ID:200316
Published In: Volume 7 Issue 5, May-2022
DOI (Digital Object Identifier):
Page No: 129 - 133
Publisher: IJSDR | www.ijsdr.org
ISSN Number: 2455-2631

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