Theoretical studies on the geometrical and electronic structures of N-methyle-3,4-fulleropyrrolidine

Zhang, Cai‐Rong; Liang, WanZhen; Chen, Hongshan; Chen, Yuhong; Wei, Zhiqiang; Wu, Yi-nan

doi:10.1016/j.theochem.2008.04.035

Cited by 69 publications

(20 citation statements)

References 47 publications

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“…The elongated CAC bond lengths imply the break of the double bond and the formation of pyrrolidine ring. These elongated CAC bond lengths are similar to that of 1.619(4)-1.626(5) Å in Sc 3 N@C 80 derivatives [35,57] and that of 1.594-1.616 Å in C 60 derivatives [33,45,58,59]. These agreements between theoretical and experimental parameters prove that the optimized structures of these investigated molecules in present work are reliable.…”

Section: Geometrical Structuressupporting

confidence: 83%

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Theoretical study on the one‐, two‐, and three‐photon absorption properties of exohedral functionalized derivative of Sc₃N@C₈₀

Wang

Lin

Zhang

et al. 2011

Int J of Quantum Chemistry

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Geometrical structures of three investigated molecules Sc 3 N@C 80 , Sc 3 N@C 80 -Fc, and C 60 -Fc were optimized by density functional theory (DFT) at the B3LYP/6-31G* level. Then the time-dependent DFT was employed to investigate the excited states of these molecules. After exohedral functionalization by ferrocene (Fc-) group as the electron donor or replacing C 60 with Sc 3 N@C 80 as the electron acceptor, the wavelengths of the first one-photon absorption peak and the strongest two-photon absorption (2PA) and three-photon absorption (3PA) peaks shift red. The corresponding cross sections of Sc 3 N@C 80 -Fc in the 2PA and 3PA processes increase as compared with those of Sc 3 N@C 80 , which originate from the contributions of charge transfers from Fc-group to C 80 cage and simultaneously the transfers from the C 80 cage to the encapsulated Sc 3 N cluster. When compared with C 60 -Fc, the 2PA and 3PA cross sections of Sc 3 N@C 80 -Fc decrease, which may result from the more negative charge surface of C 80 cage in Sc 3 N@C 80 -Fc molecule which blocks the charge transfers from Fc-moiety to the C 80 cage in the excitation processes by compared with C 60 -Fc.

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Section: Geometrical Structuressupporting

confidence: 83%

“…The initial structures of these three molecules were constructed referring to the previous literatures [22,31,35,37,40,44,45]. In the optimization processes, the molecule Sc 3 N@C 80 was restricted with C 3 symmetry, while other two molecules have no symmetry restrict.…”

Section: Computational Proceduresmentioning

confidence: 99%

Theoretical study on the one‐, two‐, and three‐photon absorption properties of exohedral functionalized derivative of Sc₃N@C₈₀

Wang

Lin

Zhang

et al. 2011

Int J of Quantum Chemistry

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“…The TDDFT has been applied to compute the absorption spectra at the TD-B3LYP/6-31G* level of theory which has been proved accurate and reliable method [60][61][62][63][64]. All of the calculations were performed by using Gaussian-09 program package [65].…”

Section: Computational Detailsmentioning

confidence: 99%

Electronic, optical, and charge transfer properties of donor–bridge–acceptor hydrazone sensitizers

Al‐Sehemi

Al-Melfi

2012

Struct Chem

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The ground state geometries have been computed by using density functional theory (DFT) at B3LYP/6-31G*, B3LYP/6-31G**, and PCM-B3LYP/6-31G* level of theories. The highest occupied molecular orbitals (HOMOs) are delocalized on whole of the molecule and the lowest unoccupied molecular orbitals (LUMOs) are localized on the tricarbonitrile. The lowest HOMO and LUMO energies have been observed for Dye1 while highest for Dye4. The LUMO energies of Dye1-Dye4 are above the conduction band of TiO 2 and HOMOs are below the redox couple. The absorption spectra have been computed in solvent (methanol) and without solvent by using time-dependant DFT at TD-B3LYP/6-31G*, TD-B3LYP/6-31G**, and PCM-TD-B3LYP/6-31G* level of theories. The calculated maximum absorption wavelengths of the spectra in methanol are in good agreement with experimental evidences. The maximum absorption wavelengths of new designed sensitizers are red shifted compared to parent molecule. The electronic coupling constant and electron injection have been computed by first principle investigations. The improved electronic coupling constant and electron injection revealed that new modeled systems would be efficient sensitizers.

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“…6 Optimized geometry of MTC in EtOH solvent in the ground and excited state Fig. 7 The representations of the HOMO and LUMO orbital charge density of MTC at B3LYP/ 6-31G* level of theory and their energy approach is used for the calculation of the absorption spectra of molecule after the optimization which showed an efficient method [28,29] . In last two decades, the polarizable continuum model (PCM) [30][31][32] has been appeared as the most actual tools to realize the effects of bulk solvents for both the ground-and excited-states.…”

Section: Computational Detailsmentioning

confidence: 99%

A Combined Experimental and Computational Investigation on Spectroscopic and Photophysical Properties of a Coumarinyl Chalcone

et al. 2016

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Here, we synthesized a new coumarinyl chalcone derivative 3-[3-(3-Methyl-thiophen-2-yl)-acryloyl]-chromen-2-one (MTC) by simple and proficient method. A comprehensive study on the photophysics of a coumarinyl chalcone derivative having pi-conjugated potential chromophore system 3-[3-(3-Methyl-thiophen-2-yl)-acryloyl]-chromen-2-one (MTC) has been carried out spectroscopically. The electronic absorption and emission characteristic of MTC were studied in different protic and aprotic solvents using absorption and steady-state fluorescence techniques. The spectral behavior of this compound is found to be extremely sensitive to the polarity and hydrogen bonding nature of the solvent. The compound shows very strong solvent polarity dependent changes in their photophysical characteristics, namely, remarkable red shift in the emission spectra with increasing solvent polarity, change in Stokes shift, significant reduction in the fluorescence quantum yield; indicating that the fluorescence states of these compounds are of intramolecular charge transfer (ICT) character. The solvent effect on the photophysical parameters such as singlet absorption, molar absorptivity, oscillator strength, dipole moment, fluorescence spectra, and fluorescence quantum yield of the compound has been investigated in detail. The difference between the excited and ground state dipole moments (Δμ) were estimated from solvatochromic methods using Lippert-Mataga and Reichardt's correlations. The prepared compound was also studied by density functional theory (DFT) and time-dependent density functional theory (TDDFT). The results revealed that it could be easily reproduce by computational means.

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Theoretical studies on the geometrical and electronic structures of N-methyle-3,4-fulleropyrrolidine

Cited by 69 publications

References 47 publications

Theoretical study on the one‐, two‐, and three‐photon absorption properties of exohedral functionalized derivative of Sc₃N@C₈₀

Theoretical study on the one‐, two‐, and three‐photon absorption properties of exohedral functionalized derivative of Sc₃N@C₈₀

Electronic, optical, and charge transfer properties of donor–bridge–acceptor hydrazone sensitizers

A Combined Experimental and Computational Investigation on Spectroscopic and Photophysical Properties of a Coumarinyl Chalcone

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Theoretical studies on the geometrical and electronic structures of N-methyle-3,4-fulleropyrrolidine

Cited by 69 publications

References 47 publications

Theoretical study on the one‐, two‐, and three‐photon absorption properties of exohedral functionalized derivative of Sc3N@C80

Theoretical study on the one‐, two‐, and three‐photon absorption properties of exohedral functionalized derivative of Sc3N@C80

Electronic, optical, and charge transfer properties of donor–bridge–acceptor hydrazone sensitizers

A Combined Experimental and Computational Investigation on Spectroscopic and Photophysical Properties of a Coumarinyl Chalcone

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Theoretical study on the one‐, two‐, and three‐photon absorption properties of exohedral functionalized derivative of Sc₃N@C₈₀

Theoretical study on the one‐, two‐, and three‐photon absorption properties of exohedral functionalized derivative of Sc₃N@C₈₀