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Quantitative structure property relationships to evaluate the photosensitizing capability in porphyrins and chlorins
Author(s) -
CárdenasJirón Gloria I.,
SantanderNelli Mireya,
López Ramón,
Menéndez María Isabel
Publication year - 2011
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.22731
Subject(s) - quantitative structure–activity relationship , chemistry , porphyrin , computational chemistry , density functional theory , molecular descriptor , linear regression , quantum chemical , biological system , molecule , stereochemistry , mathematics , organic chemistry , statistics , biology
The wavelength of the Q band (λ Q ) 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 λ Q 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 λ Q 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 λ Q values for new porphyrin derivatives with potential capability to be used in Photodynamic Therapy. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2010