Geometry optimization, Electronic structure IR frequencies HOMO-LUMO of a molecule (DNA Minor Groove Binder) 2,5-bis{[4-(N-Ethylamidino)]phenyl}furan molecule
DEVIDUTTA MAURYA
, Dr. Vipin Kumar
Geometry optimization, HOMO-LUMO . IR Frequencies
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 .
"Geometry optimization, Electronic structure IR frequencies HOMO-LUMO of a molecule (DNA Minor Groove Binder) 2,5-bis{[4-(N-Ethylamidino)]phenyl}furan molecule", IJSDR - International Journal of Scientific Development and Research (www.IJSDR.org), ISSN:2455-2631, Vol.8, Issue 2, page no.629 - 632, February-2023, Available :https://ijsdr.org/papers/IJSDR2302111.pdf
Volume 8
Issue 2,
February-2023
Pages : 629 - 632
Paper Reg. ID: IJSDR_204059
Published Paper Id: IJSDR2302111
Downloads: 000347216
Research Area: Physics
Country: Gorakhpur, UP, 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
