Study of the electronic structure of short chain oligothiophenes

Grazioli, Cesare; Baseggio, Oscar; Stener, Mauro; Fronzoni, G.; Simone, Monica de; Coreno, Marcello; Guarnaccio, Ambra; Santagata, A.; D’Auria, Maurizio

doi:10.1063/1.4974841

Cited by 13 publications

(20 citation statements)

References 41 publications

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“…It is known that the C 1s photoelectron spectra of thiophenes are affected by a pronounced vibrational envelope that has a strong effect on the spectrum of T and then becomes weaker for the more complex molecules . The vibrational tail, however, is hardly discernible in the present BBT and DBT measurements.…”

Section: Resultscontrasting

confidence: 54%

“…We first discuss the C K-edge NEXAFS spectra of BBT and DBT in terms of the computed excitation energies and the transition intensities (oscillator strengths) in order to assign the experimental features which are reported in Table for BBT and in Table for DBT. Then we will analyze the evolution of the spectral features with the increasing number of fused phenyl rings in the moiety including also the T molecule, previously studied . In the following discussion, the MOs involved in the most intense transitions of BBT and DBT will be considered and their composition analyzed in terms of Mulliken population of atomic orbitals (AOs) that are centered on each specific atom.…”

Section: Resultsmentioning

confidence: 99%

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Electronic Structure Characterization of a Thiophene Benzo-Annulated Series of Common Building Blocks for Donor and Acceptor Compounds Studied by Gas Phase Photoelectron and Photoabsorption Synchrotron Spectroscopies

Toffoli

Guarnaccio²,

Grazioli³

et al. 2018

J. Phys. Chem. A

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The near-edge x-ray-absorption fine-structure (NEXAFS) and Xray photoelectron spectroscopy (XPS) spectra of benzo [b]thiophene (BBT) and dibenzothiophene (DBT) in the gas phase have been measured at the carbon Kedge and sulfur L II,III -edge regions. The assignment of the spectral features has been provided by theoretical calculations based on density functional theory (DFT) and its time-dependent generalization (TDDFT) in the linear response regime. Observed trends in computed C 1s and S 2p ionization potentials (IPs) have been rationalized in terms of both the inductive effects due to the presence of S and the increased π-electrons delocalization arising from the benzoannulation process. The analysis of the NEXAFS carbon K-edge and sulfur L II,IIIedge regions provided information on both low-lying delocalized virtual π orbitals, and higher-lying localized σ*(C−S) states. The evolution of the NEXAFS carbon K-edge spectral features along the series thiophene (T) and derivatives, BBT and DBT, is informative of a stabilizing effect due to increased aromaticity. This effect is however more pronounced in going from T to BBT compared to the introduction of a second annulated phenyl ring in DBT. The nature of the most intense sulfur L II,IIIedge NEXAFS spectral features is instead conserved along the series reflecting thus the localized nature of the virtual states involved in the S 2p core-excitation process.

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Section: Resultscontrasting

confidence: 54%

Section: Resultsmentioning

confidence: 99%

Electronic Structure Characterization of a Thiophene Benzo-Annulated Series of Common Building Blocks for Donor and Acceptor Compounds Studied by Gas Phase Photoelectron and Photoabsorption Synchrotron Spectroscopies

Toffoli

Guarnaccio²,

Grazioli³

et al. 2018

J. Phys. Chem. A

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“…In further studies, additional analogous calculations will be carried out for semiconducting nanotubes, since the interaction energy between the host SWCNT and the encapsulated molecules may be highly dependent on the electric properties of the host SWCNT [38][39][40].…”

Section: Theoretical Calculationsmentioning

confidence: 99%

Influence of intermolecular interactions on the properties of carbon nanotubes

2018

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This study is aiming at theoretical and experimental confirmations of the deposition of oligothiophene dyes (OT) on structurally and chemically diverse surfaces of carbon materials, especially carbon nanotubes (CNTs). This study is a contribution to the wide search and design of novel hybrid materials for light-sensitive (dye solar cells) and light-emitting (LEDs) structures. The obtained materials containing OTs embedded in the pores of a carbon matrix were analysed by means of microscopic and spectroscopic techniques as well as low-temperature adsorption of nitrogen, together with an investigation of the surface area by the BET method. Confocal microscopy was employed to confirm the immobilization of oligomers on the surface of CNTs. Raman spectra, XRD and HTEM microscopies allowed to judge the quality of the carbonaceous material and to compare the test material before and after the introduction of OT. Additionally, the elemental content and elemental surface species were determined by means of XPS and combustion elemental analyses. The explanation of thiophene; 2,2 :5 ,2-terthiophene and α-sexithiophene molecular interactions with single wall armchair CNTs was supported by theoretical calculations. In computational investigations, CNTs were modelled by tubules of different sizes, lengths and hydrogenated open ends.

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“…Properties of furan (top) and thiophene (bottom): (left) isotropic polarizability at imaginary frequencies,

\overset{α}{true} ((), iω)

, along with the resulting C 6 dispersion coefficient; (mid) UV absorption cross section, σ ( ω ), and oscillator strengths; (right) X‐ray absorption cross section, σ ( ω ), and oscillator strengths at the near carbon K ‐edge together with insets showing the experimental spectra 48, 49 digitized with WebPlotDigitizer 50 …”

Section: Numerical Examplesmentioning

confidence: 99%

“…The overall discrepancy with respect to experiment amounts to a blue-shift of 0.5 eV. 52 F I G U R E 5 Properties of furan (top) and thiophene (bottom): (left) isotropic polarizability at imaginary frequencies, α iω ð Þ, along with the resulting C 6 dispersion coefficient; (mid) UV absorption cross section, σ(ω), and oscillator strengths; (right) X-ray absorption cross section, σ(ω), and oscillator strengths at the near carbon K-edge together with insets showing the experimental spectra 48,49 digitized with WebPlotDigitizer 50 To demonstrate the capabilities of Gator in computing the absorption spectra of solvated molecules at the ADC (2) level of theory, the spectrum of noradrenaline has been computed in the gas phase and in the aqueous solution using the standard eigenvalue solver, as well as the CPP approach. The vacuum structure of noradrenaline was optimized at the CAM-B3LYP/def2-svp 53,54 level of theory as implemented in ORCA 4, 55 which served as input for the subsequent calculation of the seven energetically lowest singlet excited states at the ADC(2)/cc-pVDZ level of theory.…”

Section: Numerical Examplesmentioning

confidence: 99%

Gator: A Python‐driven program for spectroscopy simulations using correlated wave functions

Rehn

Rinkevičius

Herbst

et al. 2021

WIREs Comput Mol Sci

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The Gator program has been developed for computational spectroscopy and calculations of molecular properties using real and complex propagators at the correlated level of wave function theory. Currently, the focus lies on methods based on the algebraic diagrammatic construction (ADC) scheme up to the third order of perturbation theory. An auxiliary Fock matrix‐driven implementation of the second‐order ADC method for excitation energies has been realized with an underlying hybrid MPI/OpenMP parallelization scheme suitable for execution in high‐performance computing cluster environments. With a modular and object‐oriented program structure written in a Python/C++ layered fashion, Gator additionally enables time‐efficient prototyping of novel scientific approaches, as well as interactive notebook‐driven training of students in quantum chemistry. This article is categorized under: Computer and Information Science > Computer Algorithms and Programming Electronic Structure Theory > Ab Initio Electronic Structure Methods Software > Quantum Chemistry

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Study of the electronic structure of short chain oligothiophenes

Cited by 13 publications

References 41 publications

Electronic Structure Characterization of a Thiophene Benzo-Annulated Series of Common Building Blocks for Donor and Acceptor Compounds Studied by Gas Phase Photoelectron and Photoabsorption Synchrotron Spectroscopies

Electronic Structure Characterization of a Thiophene Benzo-Annulated Series of Common Building Blocks for Donor and Acceptor Compounds Studied by Gas Phase Photoelectron and Photoabsorption Synchrotron Spectroscopies

Influence of intermolecular interactions on the properties of carbon nanotubes

Gator: A Python‐driven program for spectroscopy simulations using correlated wave functions

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