.pi.-.pi.* and .pi.'-.pi.'* Electronic transitions of diphenylbutadiyne

Hoshi, Toshihiko; Okubo, Jun; Kobayashi, Michio; Tanizaki, Yoshié

doi:10.1021/ja00274a001

Cited by 23 publications

(28 citation statements)

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“…The overall appearance of the observed SRLD spectra is in agreement with previously reported data on partially aligned samples in stretched PE by Hoshi et al 16 In addition to room temperature data, these investigators reported lowtemperature LD spectra of DPDA in PE at 97 K, where the authors studied DPDA in both isotropic and aligned PE. E U ) and perpendicular (E V ) to the stretching direction.…”

Section: Ir Linear Dichroismsupporting

confidence: 90%

“…as well as non-planar conformers of DPDA, thereby explaining not only the results in the present paper but also re-addressing previous findings where a rigid, planar D 2h conformation for DPDA was assumed. [15][16][17] The present results show that the dynamic nature of DPDA is manifested at ambient-and most likely already at cryogenic-temperatures. This has implications not only with regard to the spectral properties of the molecule, but also in terms of structure and reactivity in the many applications where DPDA and its derivatives play a role.…”

Section: Introductionsupporting

confidence: 54%

“…An unusual, temperature-induced shift in relative intensity of the low-energy bands was observed, and this observation was interpreted in terms of oppositely acting Shpol'skii effects in PE. 16 The variable temperature (VT) UV spectra of DPDA in an isotropic PE film were re-determined in the present study, and are shown in Fig. 3.…”

Section: Ir Linear Dichroismmentioning

confidence: 99%

“…12 Understanding of the structural and optical properties of DPDA and its homologues is thus of considerable interest both with regard to vibrational 13,14 and electronic spectroscopy. [15][16][17] In this paper, we present the results of a re-investigation of the optical transitions of DPDA by Linear Dichroism (LD) with IR and synchrotron radiation UV spectroscopy on samples partially aligned in uniaxially stretched polyethylene (PE). 18 Interpretation of the experimental evidence is supported by the results of TD-DFT calculations.…”

Section: Introductionmentioning

confidence: 99%

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Unique interplay between electronic states and dihedral angle for the molecular rotor diphenyldiacetylene

Thulstrup

Hoffmann

Hansen

et al. 2011

Phys. Chem. Chem. Phys.

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A new analysis of the optical properties of the molecular rotor 1,4-diphenyl-1,3-butadiyne (diphenyl-diacetylene, DPDA) is presented, taking account of the conformational dynamics. The absorption spectra are interpreted in terms of simultaneous contributions from planar as well as non-planar rotamers, characterized by a temperature dependent equilibrium distribution. The investigation is based on IR Linear Dichroism and UV Synchrotron Radiation Linear Dichroism (SRLD) spectroscopy on oriented samples in stretched polyethylene (PE), and on variable temperature UV spectroscopy. The study is supported by the results of detailed quantum chemical Time Dependent Density Functional Theory (TD-DFT) calculations. The resulting analysis has profound implications for the understanding of the optical, photochemical, and photophysical characteristics of this and related chromophores, of importance in a variety of applications.

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Section: Ir Linear Dichroismsupporting

confidence: 90%

Section: Introductionsupporting

confidence: 54%

Section: Ir Linear Dichroismmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Unique interplay between electronic states and dihedral angle for the molecular rotor diphenyldiacetylene

Thulstrup

Hoffmann

Hansen

et al. 2011

Phys. Chem. Chem. Phys.

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“…The steady-state and time-resolved optical excitations of DPB and similar analogues have been reported in the literature. 20, 21 Hoshi et al 20 have investigated the polarized absorption spectrum of DPB probed in a stretched polyethylene film. It was found that the 30 250 and 38 020 cm -1 electronic bands are polarized along the long axis of the molecule.…”

Section: Introductionmentioning

confidence: 99%

Optical Excitations in Carbon Architectures Based on Dodecadehydrotribenzo[18]annulene

et al. 2005

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The origin of excitations in multi-chromophore carbon network substructures based on dodecadehydrotribenzo[18]annulene has been investigated by steady-state and photon echo spectroscopy, configuration interaction (CIS and CIS(D)), and time-dependent density functional theory (TD-DFT). 1,4-diphenylbutadiyne, the simplest structural subunit within the annulene, was used in modeling the spectroscopic studies to explain the origin of excitations in the macrocycles. The optical excitations in longer linear systems were found to be similar to its diphenylacetylene analogue. However, the results from dodecadehydrotribenzo[18]annulene and other multichromophore networks systems illustrate the possibility of strong intramolecular interactions and the formation of delocalized excited states. Calculations were carried out to explain the basic similarities and differences in excitations of the model compounds such as diphenylbutadiyne and the macrocycles. The fundamental excitation in these systems can be primarily described as a pi --> pi* transition. Two low-energy resonances were observed from experiment for the annulene systems, and possible explanations for these low-energy resonances in the macrocycles are explored. The significant difference found in the calculated oscillator strength of the two low-energy bands for the macrocycles as well as the dynamics of solvent interactions was further investigated by three-pulse photon echo measurements. A simple exciton model was developed to discuss the excitations in the larger macrocycles. The results from this model were found to be in good agreement with the TD-DFT calculations.

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ChemInform Abstract: π‐π* and π′‐π′* Electronic Transitions of Diphenylbutadiyne.

Hoshi¹,

Okubo²,

Kobayashi³

et al. 1986

Chemischer Informationsdienst

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.pi.-.pi.* and .pi.'-.pi.'* Electronic transitions of diphenylbutadiyne

Cited by 23 publications

References 0 publications

Unique interplay between electronic states and dihedral angle for the molecular rotor diphenyldiacetylene

Unique interplay between electronic states and dihedral angle for the molecular rotor diphenyldiacetylene

Optical Excitations in Carbon Architectures Based on Dodecadehydrotribenzo[18]annulene

ChemInform Abstract: π‐π* and π′‐π′* Electronic Transitions of Diphenylbutadiyne.

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