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

Use of this dissertation is restricted to the UNT Community. Off-campus users must log in to read.

Description

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 ... continued below

Creation Information

Buda, Corneliu December 2004.

Context

This dissertation is part of the collection entitled: UNT Theses and Dissertations and was provided by UNT Libraries to Digital Library, a digital repository hosted by the UNT Libraries. It has been viewed 48 times . More information about this dissertation can be viewed below.

Who

People and organizations associated with either the creation of this dissertation or its content.

Publisher

Rights Holder

For guidance see Citations, Rights, Re-Use.

  • Buda, Corneliu

Provided By

UNT Libraries

Library facilities at the University of North Texas function as the nerve center for teaching and academic research. In addition to a major collection of electronic journals, books and databases, five campus facilities house just under six million cataloged holdings, including books, periodicals, maps, documents, microforms, audiovisual materials, music scores, full-text journals and books. A branch library is located at the University of North Texas Dallas Campus.

Contact Us

What

Descriptive information to help identify this dissertation. Follow the links below to find similar items on the Digital Library.

Degree Information

Description

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.

Subjects

Keywords

Library of Congress Subject Headings

Language

Identifier

Unique identifying numbers for this dissertation in the Digital Library or other systems.

Collections

This dissertation is part of the following collection of related materials.

UNT Theses and Dissertations

Theses and dissertations represent a wealth of scholarly and artistic content created by masters and doctoral students in the degree-seeking process. __Some ETDs in this collection are restricted to use by the UNT community__.

What responsibilities do I have when using this dissertation?

When

Dates and time periods associated with this dissertation.

Creation Date

  • December 2004

Added to The UNT Digital Library

  • Feb. 15, 2008, 3:46 p.m.

Description Last Updated

  • Dec. 5, 2013, 11:49 a.m.

Usage Statistics

When was this dissertation last used?

Yesterday: 0
Past 30 days: 0
Total Uses: 48

Interact With This Dissertation

Here are some suggestions for what to do next.

Start Reading

PDF Version Also Available for Download.

Citations, Rights, Re-Use

Buda, Corneliu. De novo prediction of the ground state structure of transition metal complexes., dissertation, December 2004; Denton, Texas. (digital.library.unt.edu/ark:/67531/metadc4669/: accessed February 26, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; .