dor_id: 41473

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856.4.0.u: http://revistas.unam.mx/index.php/rmf/article/view/14318/13655

100.1.#.a: Reyna González, J. M.; Gutiérrez Nava, M.; Rivera, E.; Morales Saavedra, O. G.; Carreón-castro, M. Del P.

524.#.#.a: Reyna González, J. M., et al. (2008). Optical properties and aggregation of 1-N-methylamino-4-nitroazobezene in various environments. Revista Mexicana de Física; Vol 54, No 003. Recuperado de https://repositorio.unam.mx/contenidos/41473

245.1.0.a: Optical properties and aggregation of 1-N-methylamino-4-nitroazobezene in various environments

502.#.#.c: Universidad Nacional Autónoma de México

561.1.#.a: Facultad de Ciencias, UNAM

264.#.0.c: 2008

264.#.1.c: 2008-01-01

653.#.#.a: Aggregation; azo-dyes; DFT; LMP2; TD-DFT; optical properties

506.1.#.a: La titularidad de los derechos patrimoniales de esta obra pertenece a las instituciones editoras. Su uso se rige por una licencia Creative Commons BY-NC-ND 4.0 Internacional, https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode.es, fecha de asignación de la licencia 2008-01-01, para un uso diferente consultar al responsable jurídico del repositorio por medio de rmf@ciencias.unam.mx

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041.#.7.h: eng

520.3.#.a: Aggregation of 1-N-methylamino-4’-nitroazobenzene (RED-H) was studied by UV-vis spectroscopy in solution, using different methanol: water mixtures as solvents, at different concentrations. In 100 % methanol, methanol: water 80:20 and 60:40, RED-H exhibited an maximum absorption wavelength at λ = 477 nm and no aggregation was observed. By contrast, in mixtures of methanol: water 40:60 and 20:80 the appearance of an additional blue shifted band around λ =430 nm and a red shift of the absorption band to λ = 500 nm followed by a long tail confirmed the presence of both H-and J-aggregates in these solvents. Theoretical estimations of aggregate stability carried out at the LMP2/aug-cc-PVTZ(-f)//MP2/6-31G level of theory showed that the H-aggregate is the more stable one (-14.9 kcal/mol) stabilized mostly by electronic correlation while the J-aggregate is much less stable, being stabilized by electrostatic interactions (-3.4 kcal/mol). Theoretical estimation of the absorption spectra of RED-H, H- and J-aggregates carried out using the TD-B3LYP method reproduces the experimentally observed spectra. All electronic transitions show a strong charge-transfer component.

773.1.#.t: Revista Mexicana de Física; Vol 54, No 003 (2008)

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Artículo

Optical properties and aggregation of 1-N-methylamino-4-nitroazobezene in various environments

Reyna González, J. M.; Gutiérrez Nava, M.; Rivera, E.; Morales Saavedra, O. G.; Carreón-castro, M. Del P.

Facultad de Ciencias, UNAM, publicado en Revista Mexicana de Física, y cosechado de Revistas UNAM

Licencia de uso

Procedencia del contenido

Entidad o dependencia
Facultad de Ciencias, UNAM
Revista
Revista Mexicana de Física
Repositorio
Revistas UNAM
Contacto
Revistas UNAM. Dirección General de Publicaciones y Fomento Editorial, UNAM en revistas@unam.mx

Cita

Reyna González, J. M., et al. (2008). Optical properties and aggregation of 1-N-methylamino-4-nitroazobezene in various environments. Revista Mexicana de Física; Vol 54, No 003. Recuperado de https://repositorio.unam.mx/contenidos/41473

Descripción del recurso

Autor(es)
Reyna González, J. M.; Gutiérrez Nava, M.; Rivera, E.; Morales Saavedra, O. G.; Carreón-castro, M. Del P.
Tipo
Artículo de Investigación
Área del conocimiento
Físico Matemáticas y Ciencias de la Tierra
Título
Optical properties and aggregation of 1-N-methylamino-4-nitroazobezene in various environments
Fecha
2008-01-01
Resumen
Aggregation of 1-N-methylamino-4’-nitroazobenzene (RED-H) was studied by UV-vis spectroscopy in solution, using different methanol: water mixtures as solvents, at different concentrations. In 100 % methanol, methanol: water 80:20 and 60:40, RED-H exhibited an maximum absorption wavelength at λ = 477 nm and no aggregation was observed. By contrast, in mixtures of methanol: water 40:60 and 20:80 the appearance of an additional blue shifted band around λ =430 nm and a red shift of the absorption band to λ = 500 nm followed by a long tail confirmed the presence of both H-and J-aggregates in these solvents. Theoretical estimations of aggregate stability carried out at the LMP2/aug-cc-PVTZ(-f)//MP2/6-31G level of theory showed that the H-aggregate is the more stable one (-14.9 kcal/mol) stabilized mostly by electronic correlation while the J-aggregate is much less stable, being stabilized by electrostatic interactions (-3.4 kcal/mol). Theoretical estimation of the absorption spectra of RED-H, H- and J-aggregates carried out using the TD-B3LYP method reproduces the experimentally observed spectra. All electronic transitions show a strong charge-transfer component.
Tema
Aggregation; azo-dyes; DFT; LMP2; TD-DFT; optical properties
Idioma
eng
ISSN
2683-2224 (digital); 0035-001X (impresa)

Enlaces