Issue 3, 2003
From the journal:

Physical Chemistry Chemical Physics

The structure, energy and stability of components formed in the preparation of fac-[99mTc(CO)3(H2O)3]+

Wang Xiangyun,*a   Wang Yi,a   Liu Xinqi,a   Chu Taiwei,a   Hu Shaowen,a   Wei Xionghuia  and  Liu Bolib  

* Corresponding authors

a College of Chemistry and Molecular Engineering, Peking University, Beijing, P. R. China
E-mail: xywang@pku.edu.cn
Fax: +86 10 62755409
Tel: +86 10 62751529

b Department of Chemistry, Beijing Normal University, Beijing, P. R. China
E-mail: liuboli@bnu.edu.cn
Fax: +86 10 62208396
Tel: +86 10 62208396

Abstract

The geometry and total molecular energy of ten species in the system [Tc(CO)i(H2O)6−i]+ (i = 0–6) are calculated by using ab initio MO method at the MP2/CEP-121G level. Their formation free energies are estimated in the sequence [Tc(H2O)6]+ > trans-[Tc(CO)2(H2O)4]+ > [Tc(CO)(H2O)5]+ > trans-[Tc(CO)4(H2O)2]+ > mer-[Tc(CO)3(H2O)3]+ > cis-[Tc(CO)2(H2O)4]+ > cis-[Tc(CO)4(H2O)2]+ > [Tc(CO)5(H2O)]+ > fac-[Tc(CO)3(H2O)3]+ > [Tc(CO)6]+. The computation results of relative composition for various CO-to-H2O concentration ratios indicate that fac-[Tc(CO)3(H2O)3]+ is the dominant species when the pressure of CO is 0.1 MPa as experimentally observed, and preparation of some of the other species is also possible in controlled conditions.

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Article information

DOI
https://doi.org/10.1039/B210836D
Article type
Paper
Submitted
05 Nov 2002
Accepted
09 Dec 2002
First published
03 Jan 2003

Phys. Chem. Chem. Phys., 2003,5, 456-460

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The structure, energy and stability of components formed in the preparation of fac-[99mTc(CO)3(H2O)3]+

W. Xiangyun, W. Yi, L. Xinqi, C. Taiwei, H. Shaowen, W. Xionghui and L. Boli, Phys. Chem. Chem. Phys., 2003, 5, 456 DOI: 10.1039/B210836D

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