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Citation: GU Jia-Fang, LU Chun-Hai, CHEN Wen-Kai, XU Ying, ZHENG Jin-De. Structures and Vibrational Frequencies of Gas Phase and Solvated Uranyl Complexes UO₂L ^2-n*a_n (L=F^-, CO^2-₃, NO^-₃; n=0-6, a=1, 2)[J]. Acta Physico-Chimica Sinica, ;2009, 25(04): 655-660. doi: 10.3866/PKU.WHXB20090419 shu

Structures and Vibrational Frequencies of Gas Phase and Solvated Uranyl Complexes UO₂L ^2-n*a_n (L=F^-, CO^2-₃, NO^-₃; n=0-6, a=1, 2)

1.
Department of Chemistry, Fuzhou University, Fuzhou 350108, P. R. China; State Key Laboratory for Surface Physics and Chemistry, Mianyang 621907, Sichuan Province, P. R. China; Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou 350002, P. R. China

Received Date: 7 November 2008
Available Online: 23 February 2009

The geometries and IR frequencies of uranyl complexes were calculated by B3LYP method in density
functional theory (DFT) using the relative effective core potential (RECP) on uraniumand 6-31+G(d) basis set on other elements. Both gaseous and aqueous phases were considered and conductor-like polarized continuum model(CPCM) was used to consider the solvation effect of water. Ligands investigated in the present paper were F-, CO2-3, and NO-3. A linear correlation between the frequency of the O=U=O symmetrical stretching vibration and the number (n) of ligands was established for the above-mentioned ligands according to the following two equations: νs=-Agasn+983 and νs=-Aaqn+821, where Agas and Aaq are characteristic coefficients that represent the shift in vibrational frequency for the addition of each ligand to the uranyl center. Results obtained for F- fit the equations with Agas=53 cm-1 and Aaq=11 cm-1; CO2-3 with Agas=85 cm-1 and Aaq=19 cm-1; NO-3 with Agas=48 cm-1 and Aaq=-10 cm-1. The value of Aaq was found to correspond to the experimental results.
- Uranyl cation,
- Density functional theory,
- Relative effective core potential,
- Solution effect,
- Vibration frequency
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Structures and Vibrational Frequencies of Gas Phase and Solvated Uranyl Complexes UO2L 2-n*an (L=F-, CO2-3, NO-3; n=0-6, a=1, 2)

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通讯作者: 陈斌, bchen63@163.com

Structures and Vibrational Frequencies of Gas Phase and Solvated Uranyl Complexes UO₂L ^2-n*a_n (L=F^-, CO^2-₃, NO^-₃; n=0-6, a=1, 2)