Brindha Veerappan and Krishnamoorthy Bellie Sundaram (2024) Molecular Structural Aspects, Stability, Bonding and Spectroscopic Properties in Sn(IV) Porphyrin Compounds – A Theoretical Investigation. Molecular Structural Aspects, Stability, Bonding and Spectroscopic Properties in Sn(IV) Porphyrin Compounds – A Theoretical Investigation, 13 (3). pp. 1-10. ISSN 2284 - 6808

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Abstract

Porphyrin is an important molecule with diverse applications. Similarly, tin compounds are
important with applications ranging from industries to biological fields. When tin forms a complex with
porphyrin, the resulting hybrid complex is expected to show diverse structural features with potential
applications. In fact, tetraethyl phorpyrinatotin is water soluble and possesses anti-cancer activity. Here,
we have studied the electronic and geometric structural features and spectroscopic properties of the
different tin(IV)porphyrins of the type [SnPX2] where P = porphyrin; X = F (1), Cl (2), Br (3), I (4)
were optimized using the DFT method at BP86/TZVP level. The DFT computed molecular geometries,
1H, 13C, and 119Sn nuclear magnetic resonance (NMR) spectroscopy chemical shift values and reactive
descriptors are in good agreement with experimentally known or related molecules.

Item Type: Article
Uncontrolled Keywords: porphyrin; DFT; tin(IV); NMR; molecular orbital.
Divisions: PSG College of Arts and Science > Department of Chemistry
Depositing User: Dr. B Sivakumar
Date Deposited: 18 Jun 2026 10:13
Last Modified: 18 Jun 2026 10:13
URI: https://ir.psgcas.ac.in/id/eprint/2932

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