Normal vibrations and valence charge distribution in relation to bioactivity of gammexane.
Normal coordinate analysis has been made for gammexane using the Wilson's G-F matrix method with Urey-Bradley force field. Molecular orbital calculations using CNDO/2 method have also been carried out for the five isomers of hexachlorocyclohexane to give the valence charge densities on the atoms of the molecules. A toxicity parameter that takes into account a shape factor and the valence charge density on the atoms has been defined. On the toxicity scale so defined the gamma-isomer alone has a significant value.
Saxena
P N
PN
Physics Department, Lucknow University, India.
Gupta
V D
VD
D004583:Electrons; D001556:Hexachlorocyclohexane / Q000737:chemistry* / Q000633:toxicity; D012016:Reference Values; D014732:Vibration
D001556:Hexachlorocyclohexane