Krishnamoorthy Bellie Sundaram (2025) Studies on the Molecular & Electronic Structure, Stability, Thermochemical and Spectroscopic Properties of Ru(II)-Porphyrin Derivatives – A Theoretical Insight. Studies on the Molecular & Electronic Structure, Stability, Thermochemical and Spectroscopic Properties of Ru(II)-Porphyrin Derivatives – A Theoretical Insight, 25 (10). pp. 550-563. ISSN 0023:4923)

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Abstract

Ruthenium-porphyrin compounds are interesting for research due to the different
possible oxidation states for ruthenium which lead to diverse structural preferences with wider
applications. The Ruthenation of porphyrin and substitutions in the Ru(IV) versus Ru(II)
porphyrins with different R groups is an interesting area of research. The stability, molecular
structural features and spectroscopic properties of the different Ruthenium(II)-porphyrin
compounds of the type RuIIP, where, P = porphyrin (1); Octamethylporphyrin (2);
Octaethylporphyrin (3); Octa-n-propyl-porphyrin (4); Octa-isopropyl-porphyrin (5); Octa-n�butyl-porphyrin (6) and Octa-tert-butyl-porphyrin (7) are studied using density functional
theory (DFT) methods at BP86/Def2-TZVP level. Computational studies predict the stable
nature of these compounds and the obtained geometries are minima in their potential energy
surface. The localization of the free electrons of these triplet state compounds in the dz2 and
dxy orbitals are also revealed.

Item Type: Article
Uncontrolled Keywords: Ru(II)-porphyrin; DFT; Alkyl substitution; Molecular Orbital Analysis;
Divisions: PSG College of Arts and Science > Department of Chemistry
Depositing User: Dr. B Sivakumar
Date Deposited: 13 Mar 2026 05:48
Last Modified: 13 Mar 2026 05:48
URI: https://ir.psgcas.ac.in/id/eprint/2707

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