Geometry, Vibration Frequencies, Normal Coordinates and IR Absorption Intensities of 6-Radialine

Abstract

AbstractSCF-MO calculations, using MINDO/3-FORCES method, of the equilibrium geometry of 6-Radialine considering the two conformations, planar and chair, as well as the vibration frequencies and IR absorption intensities for each conformer are reported. The chair conformation is found to be more stable. The C=C str. frequencies of the chair form are found to be higher than those of the planar, the =CH2 bending frequencies of the planar form are higher than those of the chair form. PM3 method was used too for the calculation of the vibration frequencies. The results are compared with the MINDO/3-FORCES results.