Work

Quantitative structure property relationships to evaluate the photosensitizing capability in porphyrins and chlorins

Year: 2010

Type: article

Abstract: The wavelength of the Q band (λQ) of sixteen compounds (porphyrins and chlorins) was related to eight descriptors (aromatic, electrostatic, and reactivity ones) by using quantitative structure property relationships (QSPR). These descriptors were calculated using density functional theory (DFT). No single linear regressions were found. So, our work demonstrates that λQ does not depend on a unique property; rather it is a multidimensional parameter. From twelve QSPR models obtained, four of them yielded regression coefficients over 0.8. In addition, the λQ values resulting from our QSPR models are closer to experiment than time dependent‐DFT calculated ones. It has been proved the power of QSPR models to reproduce and predict the λQ values for new porphyrin derivatives with potential capability to be used in Photodynamic Therapy. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2010

Source: International Journal of Quantum Chemistry

DOI: 10.1002/qua.22731

Authors: Gloria I. Cárdenas‐Jirón, Mireya Santander‐Nelli, Ramón López, María Isabel Menéndez

Institutions: Universidad de Santiago de Chile, Universidad de Oviedo

Language: English

Topic: Porphyrin and Phthalocyanine Chemistry

Subfield: Materials Chemistry

Field: Materials Science

Domain: Physical Sciences

Open Access status: green

Funder: Departamento de Investigaciones Científicas y Tecnológicas, Universidad de Santiago de Chile

OpenAlex ID: W2017254148

FWCI: 0.28

Cites: 66

Cited by: 8

Related to: 10