Molecular g Values, Magnetic Susceptibility Anisotropies, Molecular Quadrupole Moments, Diamagnetic and Paramagnetic Susceptibilities, and the Second Moment of the Electronic Charge Distribution in CHFO, CH2CHF, CF2CHF, CH3CH2F, and CH3CHF2

Abstract

The high-field rotational Zeeman effect has been observed in formyl fluoride (CHFO), vinyl fluoride (CH2CHF), trifluoroethylene (CF2CHF), ethyl fluoride (CH3CH2F), and 1, 1-difluoroethane (CH3CHF2). The signs and magnitudes of the magnetic susceptibility anisotropies [(2χaa − χbb − χcc) and (2χbb − χaa − χcc)] and the magnitudes of the molecular g values (gaa, gbb, and gcc) were obtained and are listed. Although only the relative signs of the g values could be obtained by experiment, the signs were determined through analysis of molecular quadrupole moments and the second moments of the electronic charge distribution. The molecular quadrupole moments (Qaa, Qbb, and Qcc) are also given. Using the magnetic susceptibility anisotropies, g values, the known structures, and the bulk susceptibilities, the diagonal elements of the paramagnetic, diamagnetic, and total susceptibility tensors were calculated along with the second moments of the electronic charge distribution.

Equilibrium C−F Bond Length and the Structure of Formyl Fluoride, Difluorocarbene, Monofluoromethylene, and Difluoromethane

“…This correction is due to the fact that the distribution of electrons contributes to the moments of inertia because an atom in a molecule is not a mass point and the center of mass of the electrons in an atom generally does not coincide with the position of the nucleus. The electronic contribution is related to the molecular g- factor by the relation 43 where g αα is expressed in units of the nuclear magneton, m is the electron mass, M p the proton mass, and α = a, b, c. The g- factor has been obtained experimentally from the analysis of the Zeeman effect on the rotational spectrum . The comparison of experimental and calculated moments of inertia shows that the ab initio structure is rather accurate.…”

Ab initio anharmonic force field and equilibrium structure of propene

“…These constants were corrected for a small magnetic effect using the experimental g-constants of Refs. [8,41]. The corrected values of the rotational constants are given by the relation […”

Ab initio anharmonic force field and equilibrium structure of vinyl fluoride and vinyl iodide

“…These constants were corrected for a small magnetic effect using the experimental g-constants of Ref. [35]. The corrected values of the rotational constants are given by the relation [36]…”