Normal-coordinate analyses of the ground and sup 3 MLCT excited states of tris(bipyridine)ruthenium(II)

Journal Article · Thu Feb 22 04:00:00 EST 1990 · Journal of Physical Chemistry; (USA)

OSTI ID:6730946

Mallick, P K; Danzer, G D; Lumpkin, R S; Kincaid, J R ^[1]; Strommen, D P ^[2]

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1. Marquette Univ., Milwaukee, WI (USA)
2. Carthage College, Kenosha, WI (USA)

The resonance Raman and time-resolved resonance Raman (TR{sup 3}) spectra of the title compound and nine of its deuteriated derivatives as well as the {sup 15}N and {sup 15}N{sub 2}-3,3{prime}-{sup 2}H{sub 2} analogues are reported. These data are used to refine the previously reported ground-state force field and to derive a corresponding force field for the anion-radical fragment of the {sup 3}MLCT excited state. These force fields reproduce the observed frequencies with average errors of {approx} 1%. In addition, the derived fields adequately reproduce the observed shifts upon {sup 3}MLCT-state formation, in general giving shifts of appropriate sign (some shifts are to higher frequencies) and approximately correct magnitudes. Finally, the excited-state normal-mode formulations (potential energy distributions) are compared with those derived for the ground-state species, and structural implications for the {sup 3}MLCT state are discussed.

• OSTI ID: 6730946
• Journal Information: Journal of Physical Chemistry; (USA), Journal Name: Journal of Physical Chemistry; (USA) Vol. 94:4; ISSN 0022-3654; ISSN JPCHA
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
CALCULATION METHODS
COMPLEXES
COORDINATION NUMBER
DATA
DATA ANALYSIS
DEUTERIUM COMPOUNDS
ENERGY LEVELS
EXCITED STATES
EXPERIMENTAL DATA
HYDROGEN COMPOUNDS
INFORMATION
MEASURING INSTRUMENTS
MEASURING METHODS
NUMERICAL DATA
ORGANIC COMPOUNDS
ORGANOMETALLIC COMPOUNDS
RAMAN SPECTRA
RUTHENIUM COMPLEXES
SPECTRA
TRANSITION ELEMENT COMPLEXES