A density functional study of backbone structures of polydiacetylene: destabilization of butatriene structure

Katagiri, Hideki; Shimoi, Yukihiro; Abe, Shuji

doi:10.1016/j.chemphys.2004.07.033

Cited by 7 publications

(17 citation statements)

References 66 publications

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“…191 This issue is relevant in searching for new forms of PDA with tunable properties. Because of the level crossing associated with the transition between the two forms, the band gap is sensitive to the location of the minima.…”

Section: Pda: a Prototype Conjugated Polymer With Two Nondegenerate Gmentioning

confidence: 99%

Conjugated Polymers and Aromaticity

2005

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Section: Pda: a Prototype Conjugated Polymer With Two Nondegenerate Gmentioning

confidence: 99%

Conjugated Polymers and Aromaticity

2005

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“…10, 23 Our own work has highlighted that CA functionals offer an improved description of excited states and barriers while maintaining competitive performance for other thermochemical and geometrical properties. 10 An area that may benefit from the application of CA functionals is the study of polymeric chains; see refs [24][25][26][27][28][29][30][31][32][33][34][35][36][37][38] for recent relevant studies. In particular, we highlight the work of Jacquemin et al 32 and Yang and Kertesz.…”

Section: Introductionmentioning

confidence: 99%

Structural and Electronic Properties of Polyacetylene and Polyyne from Hybrid and Coulomb-Attenuated Density Functionals

et al. 2007

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The bond length alternation (BLA), the highest-occupied-lowest-unoccupied (HO-LU) orbital energy gap, and the corresponding excitation energy are determined for trans-polyacetylene (PA) and polyyne (PY) using density functional theory. Results from the Coulomb-attenuated CAM-B3LYP functional are compared with those from the conventional BHHLYP and B3LYP hybrid functionals. BLA values and HO-LU gaps are determined using both finite oligomer and infinite chain calculations, subject to periodic boundary conditions. TDDFT excitation energies are determined for the oligomers. The oligomer excitation energies and HO-LU gaps are then used, in conjunction with the infinite chain HO-LU gap, to estimate the infinite chain excitation energy. Overall, BHHLYP and CAM-B3LYP give BLA values and excitation energies that are larger and more accurate than those obtained using B3LYP. The results highlight the degree to which excitation energies can be approximated using the HO-LU gapssat the infinite limit, this approximation works well for B3LYP, but not for the other functionals, where the HO-LU gap is significantly larger. The study provides further evidence for the high-quality theoretical predictions that can be obtained from the CAM-B3LYP functional.

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“…As to the bluish-green form on the LB films, it has been conclusively shown that the chain skeleton rearranges from the diacetylenic to the butatrienic structure [14,19]. Structural and nonlinear properties of polydiacetylenic and polybutatrienic chains have been characterized in detail in papers [20][21][22][23][24][25] and review articles [26][27][28]. In this work a structural hypothesis is advanced for the form absorbing at 675 nm based on the modulation of the p electron density through torsional flexibility around the CAC"CAC group.…”

Section: Introductionmentioning

confidence: 95%