화학공학소재연구정보센터
Journal of Chemical Physics, Vol.105, No.17, 7263-7267, 1996
R(O) Structure of Difluoromethanimine, Cf2=nh, from Microwave-Spectra of Isotopic-Species
The microwave spectra of the C-13-, N-15-, and N-15, D-substituted species of difluoromethanimine, CF2=NH, have been measured and assigned, and the rotational, centrifugal distortion, and quadrupole coupling constants have been determined. The ground state rotational constants of four isotopic molecules were sufficient to determine six independent parameters of the r(0) structure. The difference between the C-F distances was indeterminate. The structure and the quartic centrifugal distortion constants are compared with the results from ab initio calculations with and without electron correlation. The r(0) C=N double bond distance is 1.240(5) Angstrom, halfway between the distance determined from single crystal x-ray diffraction and the ab initio distance (MP2/6-31G*). The molecular electric dipole moment forms an angle of about 8 degrees with the direction of the N-H bond.