The Rotational Zeeman Effect of Imines II. Cis- and Trans-Ethanimine and Trans-Syn- and Trans-Anti-Propenimine, their g-Tensors, Magnetic Susceptibility Anisotropics, Molecular Electric Quadrupole Moments, 14N Nuclear Quadrupole Coupling Constants, and 14N Spin-Rotation Coupling Constants; a Microwave Spectroscopic Study Combined with Quantum Chemical Calculations

Abstract

Abstract The zero field 14N-hfs-multiplets and the high-field Zeeman-hfs-multiplets of low-J rotational transitions of the title compounds were observed in a flash pyrolysis setup under high-resolution conditions. From the zero-field hfs patterns the 14N spin-rotation coupling constants and the 14N nuclear quadrupole coupling constants were obtained. From the high-field Zeeman-hfs-multiplets, the diagonal elements of the molecular g-tensor and the anisotropies in the diagonal elements of the molecular magnetic susceptibility tensor were determined and were used to derive the diagonal elements of the molecular electric quadrupole moment tensor. INDO calculations and restricted Hartree-Fock self consistent field calculations with a basis of TZVP quality were carried out at the experimental structures and critically compared to the experimental results