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author:

Gu Jia-Fang (Gu Jia-Fang.) [1] | Lu Chun-Hai (Lu Chun-Hai.) [2] | Chen Wen-Kai (Chen Wen-Kai.) [3] (Scholars:陈文凯) | Chen Yong (Chen Yong.) [4] (Scholars:陈勇) | Xu Ke (Xu Ke.) [5] | Huang Xin (Huang Xin.) [6] | Zhang Yong-Fan (Zhang Yong-Fan.) [7] (Scholars:章永凡)

Indexed by:

Scopus SCIE PKU CSCD

Abstract:

A systematic study of series of non-hydrated and hydrated Cn/m uranyl carbonate complexes (n is number of carbonate ligands, and m is number of water molecules) in the aqueous phase was carried out using relativistic density functional theory. The conductor-like screening model was used to calculate solvent effects. The zeroth-order regular approximation was used to account for scalar relativistic effects and spin-orbit coupling relativistic effects. Time-dependent density functional theory with the inclusion of spin-orbit coupling relativistic effects was used to calculate electronic transitions using the statistically averaged orbital potentials. The results indicate that carbonate ligands play an important role in the geometric and electronic transition properties of the complex. The stability of the C3/0 carbonate complex in the aqueous phase may be attributed to the involvement of 5f components in the highest occupied bonding orbital. The addition of carbonate ligands caused a blue shift in the maximum wavelength and high intensity absorptions in the near visible region.

Keyword:

Solvent effect Spin-orbit coupling relativistic effect Time-dependent density functional theory Uranyl UV-Vis

Community:

  • [ 1 ] [Gu Jia-Fang]Fuzhou Univ, Dept Chem, Fuzhou 350108, Peoples R China
  • [ 2 ] [Chen Wen-Kai]Fuzhou Univ, Dept Chem, Fuzhou 350108, Peoples R China
  • [ 3 ] [Chen Yong]Fuzhou Univ, Dept Chem, Fuzhou 350108, Peoples R China
  • [ 4 ] [Xu Ke]Fuzhou Univ, Dept Chem, Fuzhou 350108, Peoples R China
  • [ 5 ] [Huang Xin]Fuzhou Univ, Dept Chem, Fuzhou 350108, Peoples R China
  • [ 6 ] [Zhang Yong-Fan]Fuzhou Univ, Dept Chem, Fuzhou 350108, Peoples R China
  • [ 7 ] [Lu Chun-Hai]Chengdu Univ Technol, Coll Nucl Technol & Automat Engn, Chengdu 610059, Peoples R China

Reprint 's Address:

  • 陈文凯

    [Chen Wen-Kai]Fuzhou Univ, Dept Chem, Fuzhou 350108, Peoples R China

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Source :

ACTA PHYSICO-CHIMICA SINICA

ISSN: 1000-6818

CN: 11-1892/O6

Year: 2012

Issue: 4

Volume: 28

Page: 792-798

0 . 8 6 9

JCR@2012

1 0 . 8 0 0

JCR@2023

ESI Discipline: CHEMISTRY;

JCR Journal Grade:4

CAS Journal Grade:4

Cited Count:

WoS CC Cited Count:

SCOPUS Cited Count: 7

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 1

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