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Title: Role of hydrogen bonding in conformational energies of hexachlorophene and its derivatives - A theoretical study
Authors: Prathipa, C
Kalpana, P
Akilandeswari, L
Keywords: Theoretical chemistry;Density functional calculations;Conformational energy;Intramolecular hydrogen bonding;Hexachlorophene
Issue Date: May-2018
Publisher: NISCAIR-CSIR, India
Abstract: Conformational space around two dihedral angles (viz., θ and φ) in hexachlorophene (HCP), dimethylhexachlorophene (DMHCP) and diphenylhexachlorophene (DPHCP), has been scanned at the AM1 level and further the minima optimized at DFT(B3LYP)/ 6-31G(d) level. All possible hydrogen bonds that may exist in these molecules in different conformations, have been explored. NBO analyses have been carried out to establish the role of hydrogen bonds in resolving the energies of conformers.
Page(s): 643-648
ISSN: 0975-0975(Online); 0376-4710(Print)
Appears in Collections:IJC-A Vol.57A(05) [May 2018]

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