Journal of Physical Chemistry B, volume 110, issue 43, pages 21958-21965

Spectroscopic and computational studies on the coordination-driven self-assembly complexes (ZnL)2 and (NiL)2 [L= bis(2,4-dimethyldipyrrin-3-yl)methane].

Li W. 1
Wang Yibo 1
Yang Lan-Ying 1
Shan Xu Feng 1
Cai Xuan 1
Szeghalmi A. 1
Ye Yong 1
Ma Jin-Shi 1
Luo Ming Dao 1
Hu Jiming 1
Kiefer Wolfgang 1
1
 
College of Chemistry and Molecular Sciences, Wuhan University, Wuhan 430072, China, Department of Chemical Engineering, Wuhan University of Science and Engineering, Wuhan 430073, China, Department of Chemistry, Guizhou University, Guiyang, Guizhou 550025, China, Key Laboratory of Photochemistry, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100080, China, and Institut für Physikalische Chemie, Universität Würzburg, Am Hubland, D-97074 Würzburg, Germany
Publication typeJournal Article
Publication date2006-10-07
Quartile SCImago
Q1
Quartile WOS
Q3
Impact factor3.3
ISSN15206106, 15205207
Materials Chemistry
Surfaces, Coatings and Films
Physical and Theoretical Chemistry
Abstract
FT-IR, FT-Raman and electronic absorption spectroscopies were utilized in conjunction with density functional theory (DFT) calculations to investigate the ground and excited states of self-assembled dinuclear dimeric helicates (ZnL)2 and (NiL)2 [L = bis(2,4-dimethyldipyrrin-3-yl)methane]. These studies afford a detailed description of the ground-state geometric and electronic structures of (ZnL)2 and (NiL)2 and provide a comparison with similar geometrical metal-porphyrins. The results demonstrate that enlarging the basis set used in the DFT calculations results in an obvious alteration of the calculated bond lengths but negligible alteration of the calculated bond angles. The predicted spectra are in good agreement with the experimental ones with the deviations generally less than 30 cm(-1). In comparison with vibrational spectra of metal-porphyrins, the breathing vibration of the pyrrole ring is shifted by over 100 cm(-1) toward higher wavenumber due to local conjugation of molecular geometry. Time-dependent density functional theory (TD-DFT) provides a good description of the excitation energy. Because of the break in symmetry, the absorption band (corresponding to the Q-band of porphyrin) of (ZnL)2 and (NiL)2 is no longer weak. Local conjugation makes the absorption wavelength of (NiL)2 and (ZnL)2 shift to the blue compared with those of NiP and ZnP.

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Li W. et al. Spectroscopic and computational studies on the coordination-driven self-assembly complexes (ZnL)2 and (NiL)2 [L= bis(2,4-dimethyldipyrrin-3-yl)methane]. // Journal of Physical Chemistry B. 2006. Vol. 110. No. 43. pp. 21958-21965.
GOST all authors (up to 50) Copy
Li W., Wang Y., Yang L., Shan X. F., Cai X., Szeghalmi A., Ye Y., Ma J., Luo M. D., Hu J., Kiefer W. Spectroscopic and computational studies on the coordination-driven self-assembly complexes (ZnL)2 and (NiL)2 [L= bis(2,4-dimethyldipyrrin-3-yl)methane]. // Journal of Physical Chemistry B. 2006. Vol. 110. No. 43. pp. 21958-21965.
RIS |
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RIS Copy
TY - JOUR
DO - 10.1021/jp063105i
UR - https://doi.org/10.1021%2Fjp063105i
TI - Spectroscopic and computational studies on the coordination-driven self-assembly complexes (ZnL)2 and (NiL)2 [L= bis(2,4-dimethyldipyrrin-3-yl)methane].
T2 - Journal of Physical Chemistry B
AU - Yang, Lan-Ying
AU - Shan, Xu Feng
AU - Ye, Yong
AU - Ma, Jin-Shi
AU - Luo, Ming Dao
AU - Kiefer, Wolfgang
AU - Li, W.
AU - Wang, Yibo
AU - Cai, Xuan
AU - Szeghalmi, A.
AU - Hu, Jiming
PY - 2006
DA - 2006/10/07 00:00:00
PB - American Chemical Society (ACS)
SP - 21958-21965
IS - 43
VL - 110
SN - 1520-6106
SN - 1520-5207
ER -
BibTex |
Cite this
BibTex Copy
@article{2006_Li
author = {Lan-Ying Yang and Xu Feng Shan and Yong Ye and Jin-Shi Ma and Ming Dao Luo and Wolfgang Kiefer and W. Li and Yibo Wang and Xuan Cai and A. Szeghalmi and Jiming Hu},
title = {Spectroscopic and computational studies on the coordination-driven self-assembly complexes (ZnL)2 and (NiL)2 [L= bis(2,4-dimethyldipyrrin-3-yl)methane].},
journal = {Journal of Physical Chemistry B},
year = {2006},
volume = {110},
publisher = {American Chemical Society (ACS)},
month = {oct},
url = {https://doi.org/10.1021%2Fjp063105i},
number = {43},
pages = {21958--21965},
doi = {10.1021/jp063105i}
}
MLA
Cite this
MLA Copy
Li, W., et al. “Spectroscopic and computational studies on the coordination-driven self-assembly complexes (ZnL)2 and (NiL)2 [L= bis(2,4-dimethyldipyrrin-3-yl)methane]..” Journal of Physical Chemistry B, vol. 110, no. 43, Oct. 2006, pp. 21958-21965. https://doi.org/10.1021%2Fjp063105i.
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