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| [M(N)X2]-(M=Ru, Os; X=S2C6H4, mnt)的电子结构和光谱性质的理论研究 | |
| 引用本文： | 李明霞,周欣,张红星,付宏刚,孙家锺.[M(N)X2]-(M=Ru, Os; X=S2C6H4, mnt)的电子结构和光谱性质的理论研究[J].高等学校化学学报,2009,30(11):2284-2287. |
| 作者姓名： | 李明霞 周欣 张红星 付宏刚 孙家锺 |
| 作者单位： | 1. 吉林大学理论化学研究所,理论化学计算国家重点实验室,长春,130023;黑龙江大学功能无机材料化学省部共建重点实验室,哈尔滨,150080 2. 吉林大学理论化学研究所,理论化学计算国家重点实验室,长春,130023 3. 黑龙江大学功能无机材料化学省部共建重点实验室,哈尔滨,150080 |
| 摘 要： | 利用密度泛函理论(DFT)中的B3LYP方法优化了氮化钌和氮化锇配合物M(N)X2]-M=Ru, Os; X=S2C6H4, mnt(maleonitriledithiolate)]的基态几何结构, 得到的几何参数与实验结果吻合得很好. 采用TD-DFT方法, 得到了配合物在CH3CN溶液中的激发态电子结构和电子吸收光谱. 利用SCRF方法中的CPCM模型来模拟溶剂化效应. 研究结果表明, 配合物1~4在CH3CN溶液中的吸收跃迁性质相似, 低能吸收均被指认为LMCT和LLCT的混合跃迁, 高能吸收均被指认为ILCT/LLCT跃迁. |
| 关 键 词： | 氮化钌配合物 氮化锇配合物 吸收光谱 密度泛函理论 含时密度泛函理论 |
| 收稿时间： | 2007-04-25 |
Theoretical Studies of Electronic Structures and Spectroscopic Properties of [M(N)X_2]~-(M=Ru,Os;X=S_2C_6H_4,mnt) |
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| LI Ming-Xia,ZHOU Xin,ZHANG Hong-Xing,FU Hong-Gang,SUN Chia-Chung.Theoretical Studies of Electronic Structures and Spectroscopic Properties of [M(N)X_2]~-(M=Ru,Os;X=S_2C_6H_4,mnt)[J].Chemical Research In Chinese Universities,2009,30(11):2284-2287. | |
| Authors: | LI Ming-Xia ZHOU Xin ZHANG Hong-Xing FU Hong-Gang SUN Chia-Chung |
| Institution: | LI Ming-Xia,ZHOU Xin,ZHANG Hong-Xing*,FU Hong-Gang,SUN Chia-Chung |
| Abstract: | Ruthenium (VI) nitrido complexes and osmium(VI) nitride complexes M(N)X_2]~-M = Ru, Os; X = S_2C_6H_4, 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 CH_3CN 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 CH_3CN solution, the low-energy absorptions have a mixed LMCT/LLCT character, while the high-energy absorptions are attributed to the ILCT/LLCT. |
| Keywords: | Ru(Ⅵ) nitride complex Os(Ⅵ) nitride complex Absorption spectrum Density functional theory Time-dependent density functional theory |
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