TDDFT study of the UV-vis spectra of subporphyrazines and subphthalocyanines
The UV-vis spectra of a series of subporphyrazines, SubPz(A,R), and subphthalocyanines, SubPc(A,R) (A = F, Cl; R = H, F, CH3, C 3H7, SCH3, SC2H5 and SPh), where A is the substituent attached to the central boron atom and R is the substituent attached to the periphery of the molecule have been analyz...
| Autores: | , , , , , , , , , , |
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| Formato: | artículo |
| Fecha de publicación: | 2011 |
| País: | España |
| Recursos: | Universidad Autónoma de Madrid |
| Repositorio: | Biblos-e Archivo. Repositorio Institucional de la UAM |
| Idioma: | inglés |
| OAI Identifier: | oai:repositorio.uam.es:10486/751000 |
| Acesso em linha: | https://hdl.handle.net/10486/751000 https://dx.doi.org/10.1142/S1088424611004154 |
| Access Level: | acceso abierto |
| Palavra-chave: | subphthalocyanines subporphyrazines TD-DFT calculations UV-vis spectra Química |
| Resumo: | The UV-vis spectra of a series of subporphyrazines, SubPz(A,R), and subphthalocyanines, SubPc(A,R) (A = F, Cl; R = H, F, CH3, C 3H7, SCH3, SC2H5 and SPh), where A is the substituent attached to the central boron atom and R is the substituent attached to the periphery of the molecule have been analyzed through the use of TDDFT calculations in vacuum and using chloroform as a solvent. The absorption spectra depend on both, the characteristics of the substituent attached to the periphery of the molecule and the extension of the π-system on going from SubPz to the SubPc analog. These latter effects lead to a red-shift of both the Q-band and the B-band, although the effect is larger for the former, mainly due to the increase of HOMOLUMO energy gap on going from the SubPz to the SubPc analog. The effect of the substituents R is more intricate, because the profile of the absorption spectra changes depending on whether both substituents are on the same side (uu or dd) or on opposite sides (ud) of the molecular cone. Since the three conformers are rather close in energy, the observed spectra correspond, very likely, to the sum of the spectra of all of them |
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