Theoretical Studies on Electron Structures and Spectroscopic Properties of Complex [OsN(mnt)2]-

Chem. J. Chinese Universities

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Theoretical Studies on Electron Structures and Spectroscopic Properties of Complex [OsN(mnt)₂]^-

ZHANG Yu-Hua¹, XIA Bao-Hui², ZHANG Hong-Xing¹*

1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry,
2. College of Chemistry, Jilin University, Changchun 130012, China

Received:2006-03-03 Revised:1900-01-01 Online:2007-04-10 Published:2007-04-10
Contact: ZHANG Hong-Xing

Abstract

Abstract: Electronic structures and Spectroscopic properties of nitridoosmium(Ⅵ) complex ion, [OsN(mnt)₂]^- were studied theoretically, and the influence of interaction of the ligand[three bond N and dithiolene S₂C₂(CN)₂] and the metal(Os^Ⅵ) on the character of photochemistry was investigated. The structures of the complexes were fully optimized at the B3LYP/LANL2DZ and CIS/LANL2DZ levels for the ground states and excited states, respectively. The bond length of Os≡N bond is shorted by ca. 0.066 nm in the A³A₂ excited state in comparison with the X¹A₁ ground state, which is consistent with a higher vibration frequency of ν(Os—N) in the excited state than that in the ground state. We obtain the excited energy and the character of the charge transition of the absorption and emission under TD-DFT calculation. The intense absorptions at 300 nm and 262 nm were attributed to SC→Os≡N+CN and N+SC→Os≡N+CN, respectively. The lowest energy absorptions at λ_max=446 nm were assigned as N→Os and N+SC→CN. The calculated phosphorescence emissions at λ_max=678 nm(A³A₂→X¹A₁) were originated from N→Os and S→Os, the emission properties does not alter in the solvent acetonitrile. However, the emission blue-shifted to 625 nm.

Key words: [OsN(mnt)₂]^-, TD-DFT calculation, Absorption spectrum, Emission spectrum, Excited state

CLC Number:

O641

TrendMD:

ZHANG Yu-Hua¹, XIA Bao-Hui², ZHANG Hong-Xing¹*. Theoretical Studies on Electron Structures and Spectroscopic Properties of Complex [OsN(mnt)₂]^-[J]. Chem. J. Chinese Universities, doi: .

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