Ab initio and TDDFT study of the structural and spectroscopic properties of buckybowls: Corannulene and two methylcorannulenes

Tiwary, Amit S.; Mukherjee, Asok K.

doi:10.1016/j.theochem.2008.03.015

Cited by 24 publications

(16 citation statements)

References 35 publications

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“…In the calculated spectrum, the degenerate CH stretching mode (e 1 ) yields the strongest feature in the entire wavenumber range, in contrast to the measurements where this feature is weak. The most recent DFT calculations by Tiwari and Mukherjee [8] also overstimate the CH stretching feature though less pronounced. In the IR studies of several PAHs, it has already been reported that, for these vibrations, the intensities calculated with the B3LYP functional are overestimated by a factor of two.…”

mentioning

confidence: 93%

IR, Raman, and UV/Vis Spectra of Corannulene for Use in Possible Interstellar Identification

Rouillé¹,

Jäger²,

Steglich³

et al. 2008

ChemPhysChem

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The spectroscopic characterization of corannulene (C(20)H(10)) is carried out by several techniques. The high purity of the material synthesized for this study was confirmed by gas chromatography-mass spectrometry (GC-MS). During a high-performance liquid chromatography (HPLC) process, the absorption spectrum of corannulene in the ultraviolet (UV) and visible (vis) ranges is obtained. The infrared (IR) absorption spectrum is measured in CsI pellets, and the Raman scattering spectrum is recorded for pure crystal grains. In addition to room temperature measurements, absorption spectroscopy in an argon matrix at 12 K is also performed in the IR and UV/Vis ranges. The experimental spectra are compared with theoretical Raman and IR spectra and with calculated electronic transitions. All calculations are based on the density functional theory (DFT), either normal or time-dependent (TDDFT). Our results are discussed in view of their possible application in the search for corannulene in the interstellar medium.

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mentioning

confidence: 93%

IR, Raman, and UV/Vis Spectra of Corannulene for Use in Possible Interstellar Identification

Rouillé¹,

Jäger²,

Steglich³

et al. 2008

ChemPhysChem

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“…A full natural bond orbital (NBO) analysis was employed by using the POP=NBO keyword, along with the second-order perturbation theory (SOPT) approach. The excitation energies and oscillator strengths for the lowest 30 singlet-singlet transitions at the optimized geometry were obtained by TDDFT calculations 21 with the hybrid functionals B3LYP and PBE1PBE, 22 respectively, by the same basis set as for the ground state. According to the calculated results, the UV-vis absorption spectra were simulated by means of the SWizard program (Revision 4.6) using a Gaussian convolution with the full width at halfmaximum of 3500 cm…”

Section: Methodsmentioning

confidence: 99%

Influence of para-orientating Methoxyl Units on the Electronic Structures and Light Absorption Properties of the Triphenylamine-based dyes by DFT Study

Liang¹,

Xu²,

Xu³

et al. 2011

Bulletin of the Korean Chemical Society

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The geometries, electronic structures and absorption spectra of the two organic triphenylamine-based dyes TASt-CA and TA-DM-CA, containing identical electron donors and acceptors but the different conjugated bridges, were studied by density functional theory (DFT) at the B3LYP and PBE1PBE levels, respectively. The influence of para-orientating methoxyl units on the electronic structures and light absorption properties of the dyes and the consequent photovoltaic performance of the dye-sensitized solar cells (DSSCs) were investigated in detail. The results indicate that the introduction of the para-orientating methoxyl units into the conjugated bridge induces the increased absorption wavelength as well as the more negative E HOMO corresponding to the bigger driving force ( − E HOMO ) for dye reduction, which together improve the photovoltaic performance of TA-DM-CA, although there is a decline of the open circuit voltage caused by the more negative E LUMO .

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“…The CPs calculated for the present work are given in Table 2 and the eigenspectra of graphs G 1 to G 6 are given in Table 3. Values of such as AE0.2, AE0.15, AE0.1 and AE0.0.05 (spread on both sides of ¼ 0, which corresponds to no rotation about the C-N bond) were used in conjunction with Equation (10) in order to obtain linear plots of E j against C 2 ij (corrected) as expected from Equation (6). It was found that the best fit was obtained with ¼ À0:15, which corresponds to cos ¼ 0.85, i.e.…”

Section: Molecular Physics 1601mentioning

confidence: 99%

“…x 17 À 20x 15 þ 160x 13 À 667x 11 þ 1579x 9 À 2165x 7 þ 1670x 5 À 657x 3 þ 99x G 6 x 19 À 22x 17 þ 199x 15 À 969x 13 þ 2793x 11 À 4928x 9 þ 5307x 7 À 3357x 5 þ 1133x 3 À 156x G N x 10 À 11x 8 þ 41x 6 À 65x 4 þ 43x 2 À 9 G phen x 14 À 16x 12 þ 98x 10 À 297x 8 þ 479x 6 À 407x 4 þ 166x 2 À 25 G py…”

Section: Graphunclassified

“…Ab initio quantum mechanical methods and density functional theory (DFT) are currently being used by theoretical chemists for the investigation of molecular structure, spectroscopic and other physicochemical properties and reaction paths [1][2][3][4][5][6]. Methods of Graph Theory (GT), on the other hand, are useful for obtaining -molecular orbitals in the Hu¨ckel Molecular Orbital (HMO) formalism [7], since the adjacency matrices of hydrogen-suppressed molecular graphs of -conjugated systems are the same as their Hu¨ckel Hamiltonian matrices with proper scaling of energy levels (the Coulomb integral as zero and the resonance integral as the unit of energy).…”

Section: Introductionmentioning

confidence: 99%

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Graph-theoretical parameters for π-MO calculation of a series of aromatic amines in the light of DFT theory: comparison with experimental CT transition energies

Tiwary¹,

Deb

Mukherjee

2010

Molecular Physics

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Expressions for the energies of the highest occupied -molecular orbitals of a series of aromatic amines have been derived in terms of the vertex weight h N (for amine nitrogen) and edge weight k C-N (for the C-N bond) by representing the amine molecule in terms of vertex-and edge-weighted graphs. Graph-theoretical methods have been used to evaluate the quantities involved in such expressions. The HOMO energies of the amines calculated by density functional theory using the 6-31þþG** basis set have been correlated with these expressions to estimate the perturbational parameter h N and the Coulomb integral . The acceptability of the estimated values of and h N has been tested by their ability to explain the experimentally observed trends in the CT transition energies of a series of charge-transfer complexes of amines with tetracyanoethylene. An important structural feature, namely rotation of the -NH 2 group about the C-N bond due to steric repulsion with the nearest H-atom in the case of 1-amino compounds, has been observed by such a correlation. The result agrees well with the DFT-optimized geometries of the structures.

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Ab initio and TDDFT study of the structural and spectroscopic properties of buckybowls: Corannulene and two methylcorannulenes

Cited by 24 publications

References 35 publications

IR, Raman, and UV/Vis Spectra of Corannulene for Use in Possible Interstellar Identification

IR, Raman, and UV/Vis Spectra of Corannulene for Use in Possible Interstellar Identification

Influence of para-orientating Methoxyl Units on the Electronic Structures and Light Absorption Properties of the Triphenylamine-based dyes by DFT Study

Graph-theoretical parameters for π-MO calculation of a series of aromatic amines in the light of DFT theory: comparison with experimental CT transition energies

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