Ultraviolet spectrum and molecular orbital studies of bis(4-R-1,2-diphenylcyclo-pentadienylzirconium(IV) dichlorides complexes (R=H, Me, Ph)

Zemin, Mei; Zhao, Bin; Gao, Wei; Shu, Qing Hai; Mu, Ying

doi:10.1016/j.molstruc.2004.11.006

Cited by 2 publications

(2 citation statements)

References 18 publications

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“…The relative order of frontier molecular orbital of these oligomers can provide a reasonable guideline for the study of excitation properties and the hole and electron injection ability. 53 From Table 2, it was seen that along with the increasing conjugated units, the HOMO energy levels of seven molecules are increased, and LUMO energy levels become decreased. The tendency can be intuitively displayed in Fig.…”

Section: Frontier Molecular Orbital and Energy Gapsmentioning

confidence: 99%

Effects of different functional groups on the optical and charge transport properties of copolymers for polymer solar cells

Sun

et al. 2016

RSC Adv.

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1 Ground state properties of polymers BSeTT, QTT, BDT-DTBTBPz (Pz), 2 BDT-DTBTBQx (Qx) and their derivatives D1, D2, D3, including frontier molecular 3 orbital, energy gaps, ionization potentials (IPs), electron affinities (EAs) and electron 4 or hole reorganization energies, have been investigated with DFT-B3LYP/6-31G(d) 5 method. Based on optimized structures, the absorption and fluorescence spectra of the 6 seven oligomers are simulated with TD-DFT-Cam-B3LYP/6-31G(d) method. The 7 external electric field is taken into account in view of the practical application. 8 Moreover, developed visualized charge difference density is applied to present the 9 charge density redistribution for the fullerene/polymer complexes. More deeply, the 10 electronic coupling matrix, reorganization and Gibbs free energy are estimated to 11 calculate the rates of the charge transfer and recombination for the fullerene/polymer 12 complexes. Results show that the lengths of conjugated chains obviously affect the 13 energy levels of HOMO and LUMO, and the ionization potentials and electron 14 affinities. By evaluating the rates of the charge transfer and recombination for the 15 fullerene/polymer complexes and spectrum nature, it is found that the molecule 16 BDT-DTBTBPz and designed molecule (D2) have the best optical and electronic 17 properties among the investigated system, indicating that introducing appropriate 18 functional group can effectively improve the photoelectric characteristics. exhibited a PCE of 10.12%. Moreover, some progress has been made in theoretical 33 research. 23-31 Nora et al. 25 investigated the electronic properties of fluorene-1,3,4-34 thiadiazole oligomers using DFT-B3LYP/6-31G(d) and demonstrated that the 35 Figure 2. (a) Energy levels of all oligomers (n=1-3), where the black line and red line stand for HOMO and LUMO, respectively; (b) The energy gap have a good linear relationship with the reciprocal of conjugated units (1/n).

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Section: Frontier Molecular Orbital and Energy Gapsmentioning

confidence: 99%

Effects of different functional groups on the optical and charge transport properties of copolymers for polymer solar cells

Sun

et al. 2016

RSC Adv.

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show abstract

“…Molecular orbitals of [g 5 -(1,2-Ph 2 -4-R-C 5 H 2 ) 2 ZrCl 2 ] (where R = H, Me, Ph) were calculated by DFT method and the theoretical and experimental UV spectra were compared [3]. Monocyclopentadienyl titanium trichlorides with the ligand 1,2-Ph 2 -4-R-C 5 H 2 (where R = Me, Bu, Ph) after activation with MAO (MAO -methylaluminoxane) afforded syndiotactic polystyrene with high productivity and selectivity [4,5].…”

Section: Introductionmentioning

confidence: 99%

Preparation of titanocene and zirconocene dichlorides bearing bulky 1,4-dimethyl-2,3-diphenylcyclopentadienyl ligand and their behavior in polymerization of ethylene

Horáček

Pinkas

Merna

et al. 2009

Journal of Organometallic Chemistry

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Ultraviolet spectrum and molecular orbital studies of bis(4-R-1,2-diphenylcyclo-pentadienylzirconium(IV) dichlorides complexes (R=H, Me, Ph)

Cited by 2 publications

References 18 publications

Effects of different functional groups on the optical and charge transport properties of copolymers for polymer solar cells

Effects of different functional groups on the optical and charge transport properties of copolymers for polymer solar cells

Preparation of titanocene and zirconocene dichlorides bearing bulky 1,4-dimethyl-2,3-diphenylcyclopentadienyl ligand and their behavior in polymerization of ethylene

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