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
Geometry optimization, Electronic structure IR frequencies HOMO-LUMO of a molecule (DNA Minor Groove Binder) 2,5-bis{[4-(N-Ethylamidino)]phenyl}furan molecule
Authors Name:
DEVIDUTTA MAURYA
, Dr. Vipin Kumar
Unique Id:
IJSDR2302111
Published In:
Volume 8 Issue 2, February-2023
Abstract:
DNA minor groove binders have numerous applications. According to crystal structure that 2,5-bis{[4-(N-Ethylamidino)]phenyl} furan molecule is minor groove binder. Geometry optimization, dipole moment, HOMO-LUMO and IR assignments using the B3LYP/6-31G** method. A comparison has been done between optimized parameters with crystallographic structure there is a very small variations in the conformations of the ethylamidino groups. There is very small gap between HOMO-LUMO means the high chemical reactivity and inter molecule charge transferability. Several vibrational spectra of the molecule calculated are in range of 300–4000 cm−1 , reproduce reliable IR spectra Bearing in mind the highl pharmaceutical significance of minor groove binders and a long numbers of flexible options accessible for lead optimization .
Keywords:
Geometry optimization, HOMO-LUMO . IR Frequencies
Cite Article:
"Geometry optimization, Electronic structure IR frequencies HOMO-LUMO of a molecule (DNA Minor Groove Binder) 2,5-bis{[4-(N-Ethylamidino)]phenyl}furan molecule", International Journal of Science & Engineering Development Research (www.ijsdr.org), ISSN:2455-2631, Vol.8, Issue 2, page no.629 - 632, February-2023, Available :http://www.ijsdr.org/papers/IJSDR2302111.pdf
Downloads:
000338720
Publication Details:
Published Paper ID: IJSDR2302111
Registration ID:204059
Published In: Volume 8 Issue 2, February-2023
DOI (Digital Object Identifier):
Page No: 629 - 632
Publisher: IJSDR | www.ijsdr.org
ISSN Number: 2455-2631
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