Abstract

AbstractThe electronic structure of [TiCl4]n systems (n = 0, −1, −2, −3, and −4) has been investigated by the INDO method. Calculations show the stability of the tetrahedral structure over the square‐planar one, for any value of n, in accord with experimental observation. The occupation of the 4p orbitals of the titanium atom was found to increase regularly as the dihedral angle decreases and reaches a maximum at the square‐planar conformation. Energy partitioning analysis enabled much deeper understanding of bonding characteristics of the studied systems. It has been shown that the one‐atom energy component may be a very sensitive measure of the stability of the central metal atom in its various oxidation states.

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 call

Disclaimer: 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.