Optoelectronic properties of higher acenes, their BN analogue and substituted derivatives

Armaković, Stevan; Armaković, Sanja J.; Holodkov, Vladimir; Pelemiš, Svetlana

doi:10.1016/j.matchemphys.2015.12.041

Cited by 8 publications

(2 citation statements)

References 72 publications

(36 reference statements)

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“…Due to the promising potential applications of materials which contain π-conjugated systems − to be used as chemical sensors, organic semiconductors, in spintronics and nonlinear optics, a large number of studies on graphene and its model systems appeared recently in the literature. − The electronic properties of polyacenes (PACs, Scheme ) not only are very attractive for material science, − but also they can serve as a model system for studying the properties of ground and excited states of extended π systems ,− by means of theoretical methods.…”

Section: Introductionmentioning

confidence: 99%

Singlet L_a and L_b Bands for N-Acenes (N = 2–7): A CASSCF/CASPT2 Study

Bettanin

Ferrão

Pinheiro

et al. 2017

J. Chem. Theory Comput.

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In this work CASPT2 calculations of polyacenes (from naphthalene to heptacene) were performed to find a methodology suitable for calculations of the absorption spectra, in particular of the L (B state) and L (B state) bands, of more extended systems. The effect of the extension of the active space and of freezing σ orbitals was investigated. The MCSCF excitation energy of the B state is not sensitive to the size of the active space used. However, the CASPT2 results depend strongly on the amount of σ orbitals frozen reflecting the ionic character of the B state. On the other hand, the excitation energies of the B state are much more sensitive to the size of the active space used in the calculations reflecting its multiconfigurational character. We found a good agreement with experimental data for both bands by including 14 electrons in 14 π orbitals in the active space followed by the CASPT2(14,14) perturbation scheme in which both σ and π orbitals are included.

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Section: Introductionmentioning

confidence: 99%

Singlet L_a and L_b Bands for N-Acenes (N = 2–7): A CASSCF/CASPT2 Study

Bettanin

Ferrão

Pinheiro

et al. 2017

J. Chem. Theory Comput.

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show abstract

“…Table 2 presents the reorganization energies and charge transfer rates for C-NMe 2 and Pentacene molecules. We have adopted the values of reorganization energies and charge transfer rates of Pentacene from papers [52] , [53] , [54] .…”

Section: Resultsmentioning

confidence: 99%