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Li W, Wang YB, Yang LY, 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]. J Phys Chem B. 2006;110(43):21958-65doi: 10.1021/jp063105i.
Li, W., Wang, Y. B., Yang, L. Y., Shan, X. F., Cai, X., Szeghalmi, A., Ye, Y., Ma, J. S., Luo, M. D., Hu, J., & Kiefer, W. (2006). Spectroscopic and computational studies on the coordination-driven self-assembly complexes (ZnL)2 and (NiL)2 [L= bis(2,4-dimethyldipyrrin-3-yl)methane]. The journal of physical chemistry. B, 110(43), 21958-65. https://doi.org/10.1021/jp063105i
Li, Wei, 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]." The journal of physical chemistry. B vol. 110,43 (2006): 21958-65. doi: https://doi.org/10.1021/jp063105i
Li W, Wang YB, Yang LY, Shan XF, Cai X, Szeghalmi A, Ye Y, Ma JS, Luo MD, 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]. J Phys Chem B. 2006 Nov 02;110(43):21958-65. doi: 10.1021/jp063105i. PMID: 17064165.
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J Phys Chem B. 2006 Nov 02;110(43):21958-65. doi: 10.1021/jp063105i.

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

The journal of physical chemistry. B

Wei Li, Yi-Bo Wang, Lan-Ying Yang, Xu-Feng Shan, Xuan Cai, Adriana Szeghalmi, Yong Ye, Jin-Shi Ma, Ming-Dao Luo, Jiming Hu, Wolfgang Kiefer

Affiliations

  1. College of Chemistry and Molecular Sciences, Wuhan University, Wuhan 430072, China.

PMID: 17064165 DOI: 10.1021/jp063105i

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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