Study of Structure, IR spectra Molecular Polarizatity and Electronic Energy of a drug molecule
Deidutta Maurya
, Vipin Kumar
Geometry Optimization; HOMO-LUMO; Analysis of IR
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
"Study of Structure, IR spectra Molecular Polarizatity and Electronic Energy of a drug molecule", IJSDR - International Journal of Scientific Development and Research (www.IJSDR.org), ISSN:2455-2631, Vol.7, Issue 5, page no.129 - 133, May-2022, Available :https://ijsdr.org/papers/IJSDR2205025.pdf
Volume 7
Issue 5,
May-2022
Pages : 129 - 133
Paper Reg. ID: IJSDR_200316
Published Paper Id: IJSDR2205025
Downloads: 000347190
Research Area: Physics
Country: -, -, India
ISSN: 2455-2631 | IMPACT FACTOR: 9.15 Calculated By Google Scholar | ESTD YEAR: 2016
An International Scholarly Open Access Journal, Peer-Reviewed, Refereed Journal Impact Factor 9.15 Calculate by Google Scholar and Semantic Scholar | AI-Powered Research Tool, Multidisciplinary, Monthly, Multilanguage Journal Indexing in All Major Database & Metadata, Citation Generator
Publisher: IJSDR(IJ Publication) Janvi Wave
