Indexado en

Licencia y uso

Citaciones

Cited 1 times in

Altmetrics

Grant support

The authors would like to dedicate this work to the memory of Michael Kasha, who emphasized the importance of combining quantum mechanical data with experimental evidence. Javier Catalan, Emeritus Professor, is thankful to the Universidad Autonoma de Madrid for providing the facility to carry out this research. A.M.-S. acknowledges the CCC-UAM for the generous allocation of computing time and the Madrid Government (Comunidad de Madrid-Spain) under the Multiannual Agreement with UAM in the line Support to Young Researchers in the context of the V PRICIT (Grant No. SI3-PJI-2021-00463). We acknowledge Javier Cerezo for fruitful discussions and providing help with the use of the FCclasses3 code.

Análisis de autorías institucional

Compartir

Origin of the vibrational structure of the first absorption band of cis/trans isomeric 1,6-diphenylhexatrienes by (TD)DFT calculations

Publicado en:JOURNAL OF CHEMICAL PHYSICS. 161 (12): 124301- - 2024-09-28 161(12), DOI: 10.1063/5.0221196

Autores: Martin-Somer, Ana; Catalan, Javier

Afiliaciones

Resumen

We present a detailed spectroscopic analysis of the first absorption band of the six possible conformers of 1,6-diphenyl-1,3,5-hexatriene, obtained by changing the configuration of trans double bonds to cis. To this end, we computed the absorption spectra using FCclasses 3.0 code. First, we assessed the performance of PBE0 and CAM-B3LYP density functional theory functionals with different basis sets to reproduce the experimental spectra. Additionally, we considered different models to compute the spectra. PBE0/def2tZVP with an adiabatic hessian model with internal coordinates yields results in very good agreement with experimental data. Subsequently, we analyzed the different contributions of vibronic transition to the spectral structure, correlating ground state conformation with spectral shape, and studied the effect of temperature on the absorption first band.

Palabras clave