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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 open access , Peer-reviewed, and Refereed Journals, Impact factor 8.15 |
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| 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: | 000337070 |
| 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 |
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