Study of Structure, IR spectra Molecular Polarizability and Electronic Energy of a Drug Molecule 289D through Computational Method

 Innovation : The Research Concept ISSN No. 2456–5474  RNI No. UPBIL/2016/68367 Vol.-6* Issue-3* April- 2021

 Paper Submission: 03/04/2021, Date of Acceptance: 14/04/2021, Date of Publication: 25/04/2021

 








D.D. Maurya 
Assistant Professor, 
Dept. of Physics,
 Government Degree College,
 Barakhal, Sant Kabeer Nagar, 
Uttar Pradesh, India

 

                                                   Abstract

 There is 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.

    for full paper please visit below link :

http://www.socialresearchfoundation.com/upoadreserchpapers/6/419/2107090212561st%20dutta%20maurya%2014101.pdf


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