Estudio teórico de las transiciones electrónicas de sistemas porficénicos y azaporficénicos de interés para la Terapia Fotodinámica (PDT)

Oscar Rey; Santi Nonell; José I. Borrell; Salvador Borrós; Caries Colominas; Noemí Rubio; David Sánchez-García; Jordi Teixidó

Estudio teórico de las transiciones electrónicas de sistemas porficénicos y azaporficénicos de interés para la Terapia Fotodinámica (PDT)

Translated title of the contribution: Photodynamic Therapy (PDT): Theoretical study of porphycene and azaporphycene electronic transitions

Oscar Rey^*, Santi Nonell, José I. Borrell, Salvador Borrós, Caries Colominas, Noemí Rubio, David Sánchez-García, Jordi Teixidó

^*Corresponding author for this work

Research output: Indexed journal article › Article › peer-review

1 Citation (Scopus)

Abstract

Time Dependent Density Functional Theory, (TDDFT) methods are used to calculate the electronic spectra of porphycenes and azaporphycenes and to evaluate the anticipated bathochromic effect due to peripheral substitution and nitrogen inclusion in the macrocicle. In order to validate the computational procedure we propose a new family of photosensitizers to be synthesized and tested that are expected to be good drug candidates in Photodynamic Therapy.

Translated title of the contribution	Photodynamic Therapy (PDT): Theoretical study of porphycene and azaporphycene electronic transitions
Original language	Spanish
Pages (from-to)	439-447
Number of pages	9
Journal	Afinidad
Volume	62
Issue number	519
Publication status	Published - Sept 2005

Keywords

Dft
Pdt
Tddft
Azaporphycene
Photodynamic therapy
Photosensitizer
Porphycene

Cite this

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title = "Estudio te{\'o}rico de las transiciones electr{\'o}nicas de sistemas porfic{\'e}nicos y azaporfic{\'e}nicos de inter{\'e}s para la Terapia Fotodin{\'a}mica (PDT)",

abstract = "Time Dependent Density Functional Theory, (TDDFT) methods are used to calculate the electronic spectra of porphycenes and azaporphycenes and to evaluate the anticipated bathochromic effect due to peripheral substitution and nitrogen inclusion in the macrocicle. In order to validate the computational procedure we propose a new family of photosensitizers to be synthesized and tested that are expected to be good drug candidates in Photodynamic Therapy.",

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author = "Oscar Rey and Santi Nonell and Borrell, {Jos{\'e} I.} and Salvador Borr{\'o}s and Caries Colominas and Noem{\'i} Rubio and David S{\'a}nchez-Garc{\'i}a and Jordi Teixid{\'o}",

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T1 - Estudio teórico de las transiciones electrónicas de sistemas porficénicos y azaporficénicos de interés para la Terapia Fotodinámica (PDT)

AU - Rey, Oscar

AU - Nonell, Santi

AU - Borrell, José I.

AU - Borrós, Salvador

AU - Colominas, Caries

AU - Rubio, Noemí

AU - Sánchez-García, David

AU - Teixidó, Jordi

PY - 2005/9

Y1 - 2005/9

N2 - Time Dependent Density Functional Theory, (TDDFT) methods are used to calculate the electronic spectra of porphycenes and azaporphycenes and to evaluate the anticipated bathochromic effect due to peripheral substitution and nitrogen inclusion in the macrocicle. In order to validate the computational procedure we propose a new family of photosensitizers to be synthesized and tested that are expected to be good drug candidates in Photodynamic Therapy.

AB - Time Dependent Density Functional Theory, (TDDFT) methods are used to calculate the electronic spectra of porphycenes and azaporphycenes and to evaluate the anticipated bathochromic effect due to peripheral substitution and nitrogen inclusion in the macrocicle. In order to validate the computational procedure we propose a new family of photosensitizers to be synthesized and tested that are expected to be good drug candidates in Photodynamic Therapy.

KW - Dft

KW - Pdt

KW - Tddft

KW - Azaporphycene

KW - Photodynamic therapy

KW - Photosensitizer

KW - Porphycene

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ER -

Estudio teórico de las transiciones electrónicas de sistemas porficénicos y azaporficénicos de interés para la Terapia Fotodinámica (PDT)

Abstract

Keywords

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