Please use this identifier to cite or link to this item: http://nopr.niscair.res.in/handle/123456789/41743
Title: DFT studies on role of methoxy group in radical scavenging ability of quebrachitol and viscumitol
Authors: Jeevitha, D
Sadasivam, K
Praveena, R
Keywords: Theoretical chemistry;Density functional calculations;Natural bond orbitals;Potential energy distribution;Radical scavenging;Quebrachitol;Viscumitol
Issue Date: May-2017
Publisher: NISCAIR-CSIR, India
Abstract: The structure of quebrachitol and the influence of methoxy group on its radical scavenging ability is investigated by DFT studies. To study its electron donating ability, bond dissociation enthalpy (O-H BDE), frontier molecular orbitals (FMOs), molecular electrostatic potential (MEP) and molecular descriptors of quebrachitol and viscumitol are computed and compared. Charge delocalization and stability of the compounds are analyzed by natural bond orbital (NBO) method. The 4-OH radical of quebrachitol and 3-OH radical of viscumitol possess the least BDE and exhibit weak intramolecular hydrogen bonds which are clearly illustrated by NBO. The results show that quebrachitol, which has one methoxy group, can act as better radical scavenger than viscumitol having two methoxy groups at the same ring. The fundamental vibrational modes and wave numbers of quebrachitol are characterized theoretically based on potential energy distribution.
Page(s): 469-478
URI: http://nopr.niscair.res.in/handle/123456789/41743
ISSN: 0975-0975(Online); 0376-4710(Print)
Appears in Collections:IJC-A Vol.56A(05) [May 2017]

Files in This Item:
File Description SizeFormat 
IJCA 56A(5) 469-478.pdf225.31 kBAdobe PDFView/Open
IJCA 56A(5) 469-478_Suppl Data.pdf106.35 kBAdobe PDFView/Open


Items in NOPR are protected by copyright, with all rights reserved, unless otherwise indicated.