Molecular g Values and Paramagnetic Susceptibility in Pi-Bonding Systems: Vinylidene Fluoride
- 1 February 1968
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 48 (3), 1196-1205
- https://doi.org/10.1063/1.1668782
Abstract
The first‐order molecular Zeeman effect is observed in vinylidene fluoride to yield the molecular g values along the principal inertial axes. The results are | g aa | = 0.0373 ± 0.002 , | g bb | = 0.0480 ± 0.003 , and | g cc | = 0.0064 ± 0.003 where the a axis passes through both carbon nuclei and the b axis is in the molecular plane. The negative (positive) molecular g values and the molecular structure are used to give the diagonal elements in the paramagnetic‐susceptibility tensor. The results are χ aa p = 103 (89) × 10 −6 , χ bb p = 108 (92) × 10 −6 , and χ cc p = 217(212) ± 10 −6 all in ergsG−2·mole−1. These values are compared with the recent corresponding numbers in H2CO, F2CO, H2C2O, and H2CF2. A molecular‐orbital theory of paramagnetic susceptibility is employed to interpret the paramagnetic susceptibility in the H2CO, H2C2F2, F2CO, H2C2O, and H2CF2 molecules. A detailed discussion is given concerning the molecular orbitals participating in the n→π* transition in H2CO.Keywords
This publication has 25 references indexed in Scilit:
- Molecular g-Value Tensor, the Molecular Susceptibility Tensor, and the Sign of the Electric Dipole Moment in FormaldehydeThe Journal of Chemical Physics, 1968
- Molecular g Values and Paramagnetic Susceptibility of KeteneThe Journal of Chemical Physics, 1968
- Electric Dipole Moment of the n—π* Singlet State of HCOFThe Journal of Chemical Physics, 1967
- Magnetic-Dipole Character of the 3500-Å System of FormaldehydeThe Journal of Chemical Physics, 1967
- 13C Spin—Rotation Interaction and Magnetic Shielding at the Carbon and Oxygen Nuclei in FormaldehydeThe Journal of Chemical Physics, 1966
- Semiempirical Molecular Orbital Calculations. II. The Nonbonding Orbital, the Electronic Spectrum, and the Spin—Orbit Coupling in X2CO MoleculesThe Journal of Chemical Physics, 1966
- Calculation of Chemical Shifts. I. General Formulation and the Z DependenceThe Journal of Chemical Physics, 1964
- Molecular-Orbital Theory of Diamagnetism. I. An Approximate LCAO SchemeThe Journal of Chemical Physics, 1962
- The Microwave Spectra and Structure of CF2[UNK]CH2, CF2[UNK]CHD and CF2[UNK]CD2Journal of the American Chemical Society, 1957
- New Developments in Molecular Orbital TheoryReviews of Modern Physics, 1951