Normal Coordinate Calculations as a Tool for Vibrational Assignments. I. Fundamental Vibrations of Simple Aliphatic Amines

Publisher Website
Google Scholar
Abstract
Fundamental frequencies, normal coordinates, and force constants were calculated using an Overlay technique for CH3NH2, CD3NH2, CH3ND2, CD3ND2, (CH3)2NH, (CH3)2ND, (CH3)3N, and (CD3)3N. Both valence and Urey–Bradley force fields were adopted. The vibrational assignments previously reported on all these molecules have been partly confirmed and partly modified. The usefulness and limitations of normal coordinate calculations in problems of vibrational assignments is discussed.