Abstract
This paper reports a theoretical study of chelate ring cleavage in the ground and electronically excited states of lithium, sodium, potassium, magnesium, and beryllium malonodialdehynates in the ab initio approximation including configuration interaction. As shown by calculations, electron excitation mostly lowers the energy barriers to rotation and the metallocycle cleavage energies. The modeling of chelate ring cleavage revealed a change in the composition of the wave function of the excited states of the complexes. In addition to analysis of the composition of wave functions, the paper discusses changes in the energies of the highest orbitals of the compounds. For magnesium malonodialdehynate, the theoretical ionization potentials are compared with experimental values.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
