Home Research Locations About us Organization Staff Contacts Education Login Documents IT
Projects highlights

INCIPIT

ISTAPCA (871 views)

Euro-BioImaging

Instruct-IT

Fondazione Veronesi

Fondo Europeo Pesca (280 views)

 INMiND (942 views)

 PRIN (1047 views)

 eHealthNet (869 views)

  Ponrec (825 views)

MFAG Grant (896 views)

(20 views)


Links

 |<  < >  >| 

    Export to BibTeX    Export to EndNote

Quantum-classical calculation of the absorption and emission spectral shapes of oligothiophenes at low and room temperature by first-principle calculations (10 views)

Improta R, Ferrer FJ, Stendardo E, Santoro F

Chemphyschem (ISSN: 1439-7641electronic, 1439-4235linking), 2014 Oct 20; 15(15): 3320-3333.

Abstract
We report a thorough computational characterization of the low- and room-temperature absorption and emission spectra of a series of oligothiophenes that contain between three and seven thiophene units. Our computational approach is based on time-dependent (TD) density functional calculations with the CAM-B3LYP functional. The effect of vibrations is included without resorting to any empirical parameters either at a fully quantum level or with a hybrid quantum-classical protocol. This latter approach is introduced to describe the relevant broadening effects in absorption at room temperature and is based on the partition of the vibrational modes into two sets: the inter-ring torsions treated at the anharmonic level in a classical way and the remaining modes described at the quantum level. The contribution of the quantum modes to the spectrum is computed by using a harmonic approximation, which accounts for Duschinsky mixing and changes in the vibrational frequencies associated with the electronic transition; a path-integral TD approach is adopted to account for the effect of temperature. The spectra simulated at low temperatures are in very good agreement with their experimental counterparts, which indicates that our calculations can quantitatively reproduce the effect of chain lengthening on the position and the shape of the spectra. Good agreement is also obtained at room temperature, for which we show that the classical description of the broadening, owing to the inter-ring torsions, reproduces the loss of the vibronic structure observed in the experiment and introduces only a slight overestimation of the spectral width.

Affiliations ▼
*** IBB - CNR Affiliation

CNR-Consiglio Nazionale delle Ricerche, Istituto di Biostrutture Biommagini (IBB-CNR) Via Mezzocannone 16, I-80136, Napoli (Italy). robimp@unina.it.,

Details ▼
Impact factor: 3.419, 5-year impact factor: 3.243

Paper type: Journal Article,

Keywords: Computational Chemistry, Density Functional Calculations, Oligothiophenes, Quantum Chemistry, Simulated Spectra,

Url: Not available.

References ▼
Not available.

Related activities ▼
Bioactive peptide-membrane assemblies (224 views)
Characterization of neurotoxic and neuroprotective factors by using computational methodologies (3440 views)

Related papers ▼
Cationic porphyrins are tunable gatekeepers of the 20S proteasome (restricted access) (93 views)
Copper ion interaction with the RNase catalytic site fragment of the angiogenin protein: an experimental and theoretical investigation (public domain) (18 views)
UV-Induced Proton Transfer between DNA Strands (restricted access) (57 views)

Related bibliography ▼

Content: [X]
Extended

Authors: [X]
AND Paper type: [X]

AND Start date: End date: [X]   AND Site:    AND  IBB affiliation

[Clear form]

<=2001 2002 2003 2004 2005 2006 2007 2008 2009 2010 2011 2012 2013 2014 2015 2016 2017 2018   ALL YEARS

Sort by: date    title    journal    authors      impact factor

* Ab initio calculations of absorption spectra of large molecules in solution: Coumarin C153 (50 views)
Improta R, Barone V, Santoro F
Angew Chem Int Ed (ISSN: 1433-7851, 1521-3773electronic), 2007; 46(3): 405-408.

View    Export to BibTeX    Export to EndNote    Upload PDF


1 Records (1 excluding Abstracts and Conferences).
Total impact factor: 10.031 (10.031 excluding Abstracts and Conferences).
Total 5-year impact factor: 10.329 (10.329 excluding Abstracts and Conferences).



Your bibliography query: (([btitle, keywords, abstract] COMPUTATIONAL AND [btitle, keywords, abstract] CHEMISTRY AND [btitle, keywords, abstract] DENSITY AND [btitle, keywords, abstract] FUNCTIONAL AND [btitle, keywords, abstract] CALCULATIONS)) AND NOT [id] = 53474



Last modified by Gennaro Angrisano on Tuesday 16 May 2017, 16:29:57
10 views. Last viewed on Tuesday 31 October 2017, 11:48:01


Webmaster and developer: Marco Comerci
For problems and suggestions: adminibb.cnr.it
Last updated: Monday 20 November 2017, 11:36:46