A Computational Study on 18+δ Organometallics

The B3LYP density functional has been used to calculate properties of organometallic complexes of Co(CO)3 and ReBr(CO)3, with the chelating ligand 2,3-bisphosphinomaleic anhydride, in 19- and 18-electron forms. The SBKJC-21G effective core potential and associated basis set was used for metals (Co/Re) and the 6-31G* basis set was used for all other elements. The differences of bond angles, bond distances, natural atomic charges and IR vibrational frequencies were compared with the available experimental parameters. The differences between the 19- and 18-electron systems have been analyzed. The results reveal that the 19th electron is mostly distributed over the ligand of 2,3-bisphosphinomaleic anhydride, although partially localized onto the metal fragment in 1 and 2*. Two different methods, IR-frequencies and natural atomic charges, were used to determine the value of δ. Present computed values of δ are compared with available experimental values, and predictions are made for unknown complexes.

Grantor dc:publisher

University of North Texas

Year dc:date

2002

Author dc:creator

• Yu, Liwen

Contributors dc:contributor

• Schwartz, Martin
• Marshall, Paul, 1960-

• Organometallic compounds.
• atomic charges
• vibrational frequencies
• DFT
• 18+δ organometallics

Statement dc:rights

• Public
• Copyright
• Yu, Liwen
• Copyright is held by the author, unless otherwise noted. All rights reserved.

Language dc:language

English

Identifier

oclc: 54888968
https://digital.library.unt.edu/ark:/67531/metadc3101/
ark: ark:/67531/metadc3101

OAI identifier oai:identifier

info:ark/67531/metadc3101