Theoretical study of pyrazolate-bridged dinuclear platinum(II) complexes: Interesting potential energy curve of the lowest energy triplet excited state and phosphorescence spectra

Inorganic Chemistry

Volumn 47, Issue 10, 2008, Pages 4329-4337

  Saito, Ken ^a   Nakao, Yoshihide ^a   Sakaki, Shigeyoshi ^a,b  

^a KYOTO UNIVERSITY   (Japan)

^b KYOTO UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

CROSS LINKING REAGENT; PHOSPHORUS; PLATINUM DERIVATIVE; PYRAZOLE; PYRAZOLE DERIVATIVE;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; ELECTRON; SPECTROSCOPY;

CROSS-LINKING REAGENTS; ELECTRONS; MODELS, MOLECULAR; MOLECULAR STRUCTURE; PHOSPHORUS; PLATINUM COMPOUNDS; PYRAZOLES; SPECTRUM ANALYSIS;

EID: 44349179282     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic702367f     Document Type: Article

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30. 0, the dihedral angle d(N1-N4-N3-N2) is 168.4°, indicating that these atoms are not on one plane, strictly speaking. However, the deviation from the plane is small.
31. 1a) were optimized with the DFT(B3PW91)/basis-I method.
32. 1 state is not steep but rather flat in the righthand side of the transition state (see Figure 4).
33. 1b were calculated with the DFT(B3PW91)/basis-II method. (2) The zero-point energy was evaluated with the DFT(B3PW91)/basis-I method. (3) A thermal correction at 298 K was made with the partition function of the vibration movements, in which the partition function was evaluated by the DFT(B3PW91)/basis-I method.