The Calculation of Force Constants in Some Methyl Compounds

Publisher Website
Google Scholar
Abstract
In this paper are described force constant calculations on ethane, the methyl halides, methyl cyanide and isocyanide. The potential function used is based on a valency type force field with the introduction of one cross term rendered likely by physical considerations. The applicability of this function to the molecules under consideration is tested with the ethane molecule. The carbon-carbon bond force constant in methyl cyanide is found to be considerably greater than in ethane, indicating that the bond has some double-bond character in the cyanide, as has been suggested by Pauling, Springall and Palmer. It is found that the bending constant of the HCH angle remains very constant in the four methyl halides, there being changes, however, on passing to the other compounds. Other variations in the force constants of corresponding links, similar to these, are studied and their significance discussed.
Keywords