Theoretical studies of electronic structures and spectroscopic properties of [M(N)X2]-(M=Ru, Os; X=S2C6H4, mnt)

Ming Xia Li; Xin Zhou; Hong Xing Zhang; Hong Gang Fu; Chia Chung Sun

Theoretical studies of electronic structures and spectroscopic properties of [M(N)X₂]-(M=Ru, Os; X=S₂C₆H₄, mnt)

Ming Xia Li
, Xin Zhou
, Hong Xing Zhang^*
, Hong Gang Fu
, Chia Chung Sun

^*Corresponding author for this work

Jilin University
Heilongjiang University

Research output: Contribution to journal › Article › peer-review

1 Scopus citations

Abstract

Ruthenium(VI) nitrido complexes and osmium(VI) nitride complexes [M(N)X₂]-(M=Ru, Os; X=S₂C₆H₄, mnt) were investigated theoretically to explore their electronic structures and spectroscopic properties. The ground-state geometry structures of complexes 1-4 were optimized by the DFT method(B3LYP). The calculated geometry parameters are in agreement with experimental values. Absorption spectra for complexes 1-4 in CH₃CN solution are predicted at the TD-DFT/B3LYP level. The solvent effects are seriously considered using the conductor-like polarizable continuum model(CPCM). For complexes 1-4, in CH₃CN solution, the low-energy absorptions have a mixed LMCT/LLCT character, while the high-energy absorptions are attributed to the ILCT/LLCT.

Original language	English
Pages (from-to)	2284-2287
Number of pages	4
Journal	Gaodeng Xuexiao Huaxue Xuebao/Chemical Journal of Chinese Universities
Volume	30
Issue number	11
State	Published - Nov 2009
Externally published	Yes

Keywords

Absorption spectrum
Density functional theory
Os(VI) nitride complex
Ru(VI) nitride complex
Time-dependent density functional theory

Cite this

@article{f7d81ae957f34a0b9204bdfa72501270,

title = "Theoretical studies of electronic structures and spectroscopic properties of [M(N)X2]-(M=Ru, Os; X=S2C6H4, mnt)",

abstract = "Ruthenium(VI) nitrido complexes and osmium(VI) nitride complexes [M(N)X2]-(M=Ru, Os; X=S2C6H4, mnt) were investigated theoretically to explore their electronic structures and spectroscopic properties. The ground-state geometry structures of complexes 1-4 were optimized by the DFT method(B3LYP). The calculated geometry parameters are in agreement with experimental values. Absorption spectra for complexes 1-4 in CH3CN solution are predicted at the TD-DFT/B3LYP level. The solvent effects are seriously considered using the conductor-like polarizable continuum model(CPCM). For complexes 1-4, in CH3CN solution, the low-energy absorptions have a mixed LMCT/LLCT character, while the high-energy absorptions are attributed to the ILCT/LLCT.",

keywords = "Absorption spectrum, Density functional theory, Os(VI) nitride complex, Ru(VI) nitride complex, Time-dependent density functional theory",

author = "Li, \{Ming Xia\} and Xin Zhou and Zhang, \{Hong Xing\} and Fu, \{Hong Gang\} and Sun, \{Chia Chung\}",

year = "2009",

month = nov,

language = "英语",

volume = "30",

pages = "2284--2287",

journal = "Gaodeng Xuexiao Huaxue Xuebao/Chemical Journal of Chinese Universities",

issn = "0251-0790",

publisher = "Higher Education Press Limited Company",

number = "11",

}

TY - JOUR

T1 - Theoretical studies of electronic structures and spectroscopic properties of [M(N)X2]-(M=Ru, Os; X=S2C6H4, mnt)

AU - Li, Ming Xia

AU - Zhou, Xin

AU - Zhang, Hong Xing

AU - Fu, Hong Gang

AU - Sun, Chia Chung

PY - 2009/11

Y1 - 2009/11

N2 - Ruthenium(VI) nitrido complexes and osmium(VI) nitride complexes [M(N)X2]-(M=Ru, Os; X=S2C6H4, mnt) were investigated theoretically to explore their electronic structures and spectroscopic properties. The ground-state geometry structures of complexes 1-4 were optimized by the DFT method(B3LYP). The calculated geometry parameters are in agreement with experimental values. Absorption spectra for complexes 1-4 in CH3CN solution are predicted at the TD-DFT/B3LYP level. The solvent effects are seriously considered using the conductor-like polarizable continuum model(CPCM). For complexes 1-4, in CH3CN solution, the low-energy absorptions have a mixed LMCT/LLCT character, while the high-energy absorptions are attributed to the ILCT/LLCT.

AB - Ruthenium(VI) nitrido complexes and osmium(VI) nitride complexes [M(N)X2]-(M=Ru, Os; X=S2C6H4, mnt) were investigated theoretically to explore their electronic structures and spectroscopic properties. The ground-state geometry structures of complexes 1-4 were optimized by the DFT method(B3LYP). The calculated geometry parameters are in agreement with experimental values. Absorption spectra for complexes 1-4 in CH3CN solution are predicted at the TD-DFT/B3LYP level. The solvent effects are seriously considered using the conductor-like polarizable continuum model(CPCM). For complexes 1-4, in CH3CN solution, the low-energy absorptions have a mixed LMCT/LLCT character, while the high-energy absorptions are attributed to the ILCT/LLCT.

KW - Absorption spectrum

KW - Density functional theory

KW - Os(VI) nitride complex

KW - Ru(VI) nitride complex

KW - Time-dependent density functional theory

UR - https://www.scopus.com/pages/publications/72449161308

M3 - 文章

AN - SCOPUS:72449161308

SN - 0251-0790

VL - 30

SP - 2284

EP - 2287

JO - Gaodeng Xuexiao Huaxue Xuebao/Chemical Journal of Chinese Universities

JF - Gaodeng Xuexiao Huaxue Xuebao/Chemical Journal of Chinese Universities

IS - 11

ER -

Theoretical studies of electronic structures and spectroscopic properties of [M(N)X₂]-(M=Ru, Os; X=S₂C₆H₄, mnt)

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Keywords

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