Ab initio calculations and normal coordinate analysis of ruthenium tris-alpha-diimine complexes.
Publication
, Journal Article
Alexander, BD; Dines, TJ
Published in: Inorg Chem
January 12, 2004
For the first time, a full scaled quantum chemical normal coordinate analysis has been performed on [Ru(LL')(3)](2+) complexes, where LL' = 2,2'-bipyrazine (bpz) or 2,2'-bipyrimidine (bpm). Geometric structures were fully optimized using density functional theory and an effective core potential basis set. The infrared and Raman spectra were calculated using the optimized geometries. The results of the calculations provide a highly satisfactory fit to the experimental infrared and Raman spectra, and the potential energy distributions allow a detailed understanding of the vibrational bands therein.
Duke Scholars
Published In
Inorg Chem
DOI
ISSN
0020-1669
Publication Date
January 12, 2004
Volume
43
Issue
1
Start / End Page
342 / 350
Location
United States
Related Subject Headings
- Inorganic & Nuclear Chemistry
- 3403 Macromolecular and materials chemistry
- 3402 Inorganic chemistry
- 0399 Other Chemical Sciences
- 0306 Physical Chemistry (incl. Structural)
- 0302 Inorganic Chemistry
Citation
APA
Chicago
ICMJE
MLA
NLM
Alexander, B. D., & Dines, T. J. (2004). Ab initio calculations and normal coordinate analysis of ruthenium tris-alpha-diimine complexes. Inorg Chem, 43(1), 342–350. https://doi.org/10.1021/ic034721l
Alexander, Bruce D., and Trevor J. Dines. “Ab initio calculations and normal coordinate analysis of ruthenium tris-alpha-diimine complexes.” Inorg Chem 43, no. 1 (January 12, 2004): 342–50. https://doi.org/10.1021/ic034721l.
Alexander BD, Dines TJ. Ab initio calculations and normal coordinate analysis of ruthenium tris-alpha-diimine complexes. Inorg Chem. 2004 Jan 12;43(1):342–50.
Alexander, Bruce D., and Trevor J. Dines. “Ab initio calculations and normal coordinate analysis of ruthenium tris-alpha-diimine complexes.” Inorg Chem, vol. 43, no. 1, Jan. 2004, pp. 342–50. Pubmed, doi:10.1021/ic034721l.
Alexander BD, Dines TJ. Ab initio calculations and normal coordinate analysis of ruthenium tris-alpha-diimine complexes. Inorg Chem. 2004 Jan 12;43(1):342–350.
Published In
Inorg Chem
DOI
ISSN
0020-1669
Publication Date
January 12, 2004
Volume
43
Issue
1
Start / End Page
342 / 350
Location
United States
Related Subject Headings
- Inorganic & Nuclear Chemistry
- 3403 Macromolecular and materials chemistry
- 3402 Inorganic chemistry
- 0399 Other Chemical Sciences
- 0306 Physical Chemistry (incl. Structural)
- 0302 Inorganic Chemistry