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RISS 인기검색어
- 검색키워드
- 저자 : Zikui Bai (검색결과 5 건)
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QSPR Study of the Absorption Maxima of Azobenzene Dyes
Xu, Jie,Wang, Lei,Liu, Li,Bai, Zikui,Wang, Luoxin Korean Chemical Society 2011 Bulletin of the Korean Chemical Society Vol.32 No.11
A quantitative structure-property relationship (QSPR) study was performed for the prediction of the absorption maxima of azobenzene dyes. The entire set of 191 azobenzenes was divided into a training set of 150 azobenzenes and a test set of 41 azobenzenes according to Kennard and Stones algorithm. A seven-descriptor model, with squared correlation coefficient ($R^2$) of 0.8755 and standard error of estimation (s) of 14.476, was developed by applying stepwise multiple linear regression (MLR) analysis on the training set. The reliability of the proposed model was further illustrated using various evaluation techniques: leave-many-out crossvalidation procedure, randomization tests, and validation through the test set.
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Xu, Jie,Wang, Lei,Liang, Guijie,Bai, Zikui,Wang, Luoxin,Xu, Weilin,Shen, Xiaolin Korean Chemical Society 2010 Bulletin of the Korean Chemical Society Vol.31 No.9
Density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations have been employed to investigate the molecular structures and absorption spectra of two dyes containing diphenylaniline and 4-diphenylamino-diphenylaniline as donor moiety (TPA1 and TPA3). The geometries indicate that the strong conjugation is formed in the dyes. The electronic structures suggest that the intramolecular charge transfer from the donor to the acceptor occurs, and the electron-donating capability of 4-diphenylamino-diphenylaniline is stronger than that of diphenylaniline. The computed highest occupied molecular orbital (HOMO) energy levels are -5.31 and -4.90 eV, while the lowest unoccupied molecular orbital (LUMO) energies are -2.29 and -2.26 eV for TPA1 and TPA3, respectively, revealing that the interfacial charge transfer between the dyes and the semiconductor electrode are electron injection processes from the photon-excited dyes to the semiconductor conduction band. Furthermore, all the experimental absorption bands of TPA1 and TPA3 have been assigned according to the TDDFT calculations.
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QSPR Study of the Absorption Maxima of Azobenzene Dyes
Jie Xu,Lei Wang,Li Liu,Zikui Bai,Luoxin Wang 대한화학회 2011 Bulletin of the Korean Chemical Society Vol.32 No.11
A quantitative structure-property relationship (QSPR) study was performed for the prediction of the absorption maxima of azobenzene dyes. The entire set of 191 azobenzenes was divided into a training set of 150azobenzenes and a test set of 41 azobenzenes according to Kennard and Stones algorithm. A seven-descriptor model, with squared correlation coefficient (R2) of 0.8755 and standard error of estimation (s) of 14.476, was developed by applying stepwise multiple linear regression (MLR) analysis on the training set. The reliability of the proposed model was further illustrated using various evaluation techniques: leave-many-out crossvalidation procedure, randomization tests, and validation through the test set.
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Jie Xu,Lei Wang,Guijie Liang,Zikui Bai,Luoxin Wang,Weilin Xu,Xiaolin Shen 대한화학회 2010 Bulletin of the Korean Chemical Society Vol.31 No.9
Density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations have been employed to investigate the molecular structures and absorption spectra of two dyes containing diphenylaniline and 4-diphenylamino-diphenylaniline as donor moiety (TPA1 and TPA3). The geometries indicate that the strong conjugation is formed in the dyes. The electronic structures suggest that the intramolecular charge transfer from the donor to the acceptor occurs, and the electron-donating capability of 4-diphenylamino-diphenylaniline is stronger than that of diphenylaniline. The computed highest occupied molecular orbital (HOMO) energy levels are ‒5.31 and ‒4.90 eV, while the lowest unoccupied molecular orbital (LUMO) energies are ‒2.29 and ‒2.26 eV for TPA1 and TPA3, respectively, revealing that the interfacial charge transfer between the dyes and the semiconductor electrode are electron injection processes from the photonexcited dyes to the semiconductor conduction band. Furthermore, all the experimental absorption bands of TPA1 and TPA3 have been assigned according to the TDDFT calculations.
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Eco-friendly Polypyrrole-coated Cocozelle Composites for Supercapacitor Application
Hui Ji,Chuanjie Zhang,Weida Rao,Bin Guo,Lingling Fan,Zikui Bai,Haifeng Bao,Jie Xu 한국섬유공학회 2020 Fibers and polymers Vol.21 No.6
Cocozelle is essentially consisted of hemicellulose and lignin with a hierarchically porous structure. Herein,cocozelle slices after freeze-drying were employed as green substrates to support the growth of polypyrrole (PPy) via a facileoxidative polymerization approach. The cocozelle surface was densely covered with sheet-like PPy due to the hydrogenbonding between PPy and cocozelle. The PPy/cocozelle composites could be facilely utilized as supercapacitor electrodes,which showed a high specific capacitance of 1108 F g-1 with an energy density of 70.5 Wh kg-1 and a power density of398 W kg-1 at a charge/discharge current density of 0.8 mA cm-2 as well as desirable cycling life with a capacitance retentionrate of 76.9 % after 1000 cycles. Moreover, 95.3 % of the initial specific capacitance obtained at 0.2 mA cm-2 could bereached as the current density increased to 1.6 mA cm-2. These results demonstrate that cocozelle could be used as a superioralternative biomass-derived substrate for the developments of eco-friendly and renewable energy storage devices.
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