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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.

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Martin-Somer, AnaCorresponding AuthorCatalan, JavierAuthor

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Article

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

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

Authors: Martin-Somer, Ana; Catalan, Javier

Affiliations

Univ Autonoma Madrid, Dept Quim Fis Aplicada, Madrid 28049, Spain - Author

Abstract

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.

Keywords

Astronomia / físicaBiodiversidadeBiotecnologíaChemistry, physicalCiência da computaçãoCiências ambientaisCiências biológicas iiEngenharias iiEngenharias iiiEngenharias ivEnsinoGeneral physics and astronomyInterdisciplinarMatemática / probabilidade e estatísticaMateriaisMedicina iiMedicine (miscellaneous)OdontologíaPhysical and theoretical chemistryPhysics and astronomy (all)Physics and astronomy (miscellaneous)Physics, atomic, molecular & chemicalQuímica

Quality index

Bibliometric impact. Analysis of the contribution and dissemination channel

The work has been published in the journal JOURNAL OF CHEMICAL PHYSICS due to its progression and the good impact it has achieved in recent years, according to the agency WoS (JCR), it has become a reference in its field. In the year of publication of the work, 2024 there are still no calculated indicators, but in 2023, it was in position 90/178, thus managing to position itself as a Q1 (Primer Cuartil), in the category Chemistry, Physical.

Independientemente del impacto esperado determinado por el canal de difusión, es importante destacar el impacto real observado de la propia aportación.

Según las diferentes agencias de indexación, el número de citas acumuladas por esta publicación hasta la fecha 2025-06-20:

  • Scopus: 1

Impact and social visibility

From the perspective of influence or social adoption, and based on metrics associated with mentions and interactions provided by agencies specializing in calculating the so-called "Alternative or Social Metrics," we can highlight as of 2025-06-20:

With a more dissemination-oriented intent and targeting more general audiences, we can observe other more global scores such as:

    Leadership analysis of institutional authors

    There is a significant leadership presence as some of the institution’s authors appear as the first or last signer, detailed as follows: First Author (MARTIN SOMER, ANA) and Last Author (CATALAN SIERRA, FCO. JAVIER).

    the author responsible for correspondence tasks has been MARTIN SOMER, ANA.