De novo prediction of the ground state structure of transition metal complexes.

One of the main goals of computational methods is to identify reasonable geometries for target materials. Organometallic complexes have been investigated in this dissertation research, entailing a significant challenge based on transition metal diversity and the associated complexity of the ligands. A large variety of theoretical methods have been employed to determine ground state geometries of organometallic species. An impressive number of transition metals entailing diverse isomers (e.g., geometric, spin, structural and coordination), different coordination numbers, oxidation states and various numbers of electrons in d orbitals have been studied. Moreover, ligands that are single, double or triple bonded to the transition metal, exhibiting diverse electronic and steric effects, have been investigated. In this research, a novel de novo scheme for structural prediction of transition metal complexes was developed, tested and shown to be successful.

Grantor dc:publisher

University of North Texas

Year dc:date

2004

Author dc:creator

• Buda, Corneliu

Contributors dc:contributor

• Cundari, Thomas R.
• Wilson, Angela K.
• Schwartz, Martin
• Omary, Mohammad

• Transition metal complexes.
• Ligands.
• ground state
• de novo prediction
• DFT
• organometallic species
• oxidation states

Statement dc:rights

• Use restricted to UNT Community
• Copyright
• Buda, Corneliu
• Copyright is held by the author, unless otherwise noted. All rights reserved.

Language dc:language

English

Identifier

oclc: 58437838
https://digital.library.unt.edu/ark:/67531/metadc4669/
ark: ark:/67531/metadc4669

OAI identifier oai:identifier

info:ark/67531/metadc4669