Welcome to IJSDR UGC CARE norms ugc approved journal norms IJRTI Research Journal | ISSN : 2455-2631
IJSDR
INTERNATIONAL JOURNAL OF SCIENTIFIC DEVELOPMENT AND RESEARCH
International Peer Reviewed & Refereed Journals, Open Access Journal
ISSN Approved Journal No: 2455-2631 | Impact factor: 8.15 | ESTD Year: 2016
Scholarly open access journals, Peer-reviewed, and Refereed Journals, Impact factor 8.15 (Calculate by google scholar and Semantic Scholar | AI-Powered Research Tool) , Multidisciplinary, Monthly, Indexing in all major database & Metadata, Citation Generator, Digital Object Identifier(DOI)

Issue: August 2022

Volume 7 | Issue 8

Impact factor: 8.15

Click Here For more Info

Imp Links for Author
Imp Links for Reviewer
Research Area
Subscribe IJSDR
Visitor Counter

Copyright Infringement Claims
Indexing Partner
Published Paper Details
Paper Title: STUDY OF ELECTRONIC STRUCTURE PROPERTIES OF DIST AMYCIN MOLECULE THROUGH COMPUTATIONAL METHOD
Authors Name: D. D. Maurya
Unique Id: IJSDR2202011
Published In: Volume 7 Issue 2, February-2022
Abstract: The molecule distamycin a DNA minor groove binder, is a natural polyamide which shows antibiotic and antiviral activities. Its analogs are used in tumor and cancer related diseases. In the present work, the molecular geometry of the distamycin molecule has been optimized in gaseous phase using B3LYP density functional theory -in conjunction with 3-21G basis set. Theoryretical geometry and its conformations have been compared with that of crystallographic structure. Theoretical value of torsion angles shows that the conformations of the core rings do not differ considerably from the crystallographic values while conformational changes have been observed for the side chains and groups. The normal modes of vibrational frequencies in the range of 300 to 4000 cm-1 have been assigned. Non-existance of negative frequencies indicated the true minima of the molecule in gaseous state. Molecular electrostatic potential, fractional charges, HOMO- LUMO and thermodynamic properties of the molecule have also been investigated using same level of theory and discussed in detail.
Keywords: Geometry optimization, HUMO-LUMO & IR spectra, bond lenghth, bond angle dihedral Angle
Cite Article: "STUDY OF ELECTRONIC STRUCTURE PROPERTIES OF DIST AMYCIN MOLECULE THROUGH COMPUTATIONAL METHOD", International Journal of Science & Engineering Development Research (www.ijsdr.org), ISSN:2455-2631, Vol.7, Issue 2, page no.72 - 76, February-2022, Available :http://www.ijsdr.org/papers/IJSDR2202011.pdf
Downloads: 000101756
Publication Details: Published Paper ID: IJSDR2202011
Registration ID:193955
Published In: Volume 7 Issue 2, February-2022
DOI (Digital Object Identifier):
Page No: 72 - 76
Publisher: IJSDR | www.ijsdr.org
ISSN Number: 2455-2631

Click Here to Download This Article

Article Preview

Click here for Article Preview







Major Indexing from www.ijsdr.org
Google Scholar ResearcherID Thomson Reuters Mendeley : reference manager Academia.edu
arXiv.org : cornell university library Research Gate CiteSeerX DOAJ : Directory of Open Access Journals
DRJI Index Copernicus International Scribd DocStoc

Track Paper
Important Links
Conference Proposal
ISSN
DOI (A digital object identifier)


Providing A digital object identifier by DOI
How to GET DOI and Hard Copy Related
Open Access License Policy
This work is licensed under a Creative Commons Attribution-NonCommercial 4.0 International License
Creative Commons License
This material is Open Knowledge
This material is Open Data
This material is Open Content
Social Media
IJSDR

Indexing Partner