Role of hydrogen bonding in conformational energies of hexachlorophene and its derivatives - A theoretical study

Chandrasekar, Prathipa ; Padmanabhan, Kalpana ; Lakshminarayanan, Akilandeswari

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.


Keyword(s)

Theoretical chemistry, Density functional calculations, Conformational energy, Intramolecular hydrogen bonding, Hexachlorophene

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