Substituent effect on redox potential of nitrido technetium complexes with Schiff base ligand: Theoretical calculations

T. Takayama; T. Sekine; H. Kudo

doi:10.1023/a:1022231815106

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Journal of Radioanalytical and Nuclear Chemistry

Volume/Issue:: Volume 255: Issue 1

Substituent effect on redox potential of nitrido technetium complexes with Schiff base ligand: Theoretical calculations

Authors:

T. Takayama

T. Takayama Tohoku University Department of Chemistry, Graduate School of Science Aoba-ku, Sendai 980-8578 Japan

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T. Sekine

T. Sekine Tohoku University Department of Chemistry, Graduate School of Science Aoba-ku, Sendai 980-8578 Japan

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H. Kudo

H. Kudo Niigata University Department of Chemistry Niigata 950-2181 Japan

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Pages:: 97–99

Online Publication Date:: 01 Nov 2004

Publication Date:: 17 Jan 2003

Article Category:: Research Article

DOI:: https://doi.org/10.1023/a:1022231815106

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Abstract

Theoretical calculations based on the density functional theory (DFT) were performed to understand the effect of substituents on the molecular and electronic structures of technetium nitrido complexes with salen type Schiff base ligands. Optimized structures of these complexes are square pyramidal. The electron density on a Tc atom of the complex with electron withdrawing substituents is lower than that of the complex with electron donating substituents. The HOMO energy is lower in the complex with electron withdrawing substituents than that in the complex with electron donating substituents. The charge on Tc atoms is a good measure that reflects the redox potential of [TcN(L)] complex.

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Journal of Radioanalytical and Nuclear Chemistry

Print ISSN:: 0236-5731

Online ISSN:: 1588-2780

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Journal of Radionalytical and Nuclear Chemistry
Language	English
Size	A4
Year of Foundation	1968
Volumes per Year	1
Issues per Year	12
Founder	Akadémiai Kiadó
Founder's Address	H-1117 Budapest, Hungary 1516 Budapest, PO Box 245.
Publisher	Akadémiai Kiadó Springer Nature Switzerland AG
Publisher's Address	H-1117 Budapest, Hungary 1516 Budapest, PO Box 245. CH-6330 Cham, Switzerland Gewerbestrasse 11.
Responsible Publisher	Chief Executive Officer, Akadémiai Kiadó
ISSN	0236-5731 (Print)
ISSN	1588-2780 (Online)