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Cheng WD, Wu DS, Shen J, et al. From molecule to bulk material: optical properties of hydrogen-bonded dimers [C12H12N4O2AgPF6]2 and [C28H28N6O3AgPF6]2 depend on the arrangement of the oxime moieties. Chemistry. 2007;13(18):5151-9doi: 10.1002/chem.200601190.
Cheng, W. D., Wu, D. S., Shen, J., Huang, S. P., Xie, Z., Zhang, H., & Gong, Y. J. (2007). From molecule to bulk material: optical properties of hydrogen-bonded dimers [C12H12N4O2AgPF6]2 and [C28H28N6O3AgPF6]2 depend on the arrangement of the oxime moieties. Chemistry (Weinheim an der Bergstrasse, Germany), 13(18), 5151-9. https://doi.org/10.1002/chem.200601190
Cheng, Wen-Dan, et al. "From molecule to bulk material: optical properties of hydrogen-bonded dimers [C12H12N4O2AgPF6]2 and [C28H28N6O3AgPF6]2 depend on the arrangement of the oxime moieties." Chemistry (Weinheim an der Bergstrasse, Germany) vol. 13,18 (2007): 5151-9. doi: https://doi.org/10.1002/chem.200601190
Cheng WD, Wu DS, Shen J, Huang SP, Xie Z, Zhang H, Gong YJ. From molecule to bulk material: optical properties of hydrogen-bonded dimers [C12H12N4O2AgPF6]2 and [C28H28N6O3AgPF6]2 depend on the arrangement of the oxime moieties. Chemistry. 2007;13(18):5151-9. doi: 10.1002/chem.200601190. PMID: 17385197.
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Chemistry. 2007;13(18):5151-9. doi: 10.1002/chem.200601190.

From molecule to bulk material: optical properties of hydrogen-bonded dimers [C12H12N4O2AgPF6]2 and [C28H28N6O3AgPF6]2 depend on the arrangement of the oxime moieties.

Chemistry (Weinheim an der Bergstrasse, Germany)

Wen-Dan Cheng, Dong-Sheng Wu, Juan Shen, Shu-Ping Huang, Zhi Xie, Hao Zhang, Ya-Jing Gong

Affiliations

  1. State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, The Chinese Academy of Sciences, Fuzhou, Fujian 350002, P. R. China. [email protected]

PMID: 17385197 DOI: 10.1002/chem.200601190

Abstract

The dependence of the optical properties of [C(12)H(12)N(4)O(2)AgPF(6)](2) (dimer-1) and [C(28)H(28)N(6)O(3)AgPF(6)](2) (dimer-2) on the arrangement of the oxime moieties in the molecule and in bulk crystals was investigated by means of time-dependent density functional theory. Dimer-1 with simple pyridine oxime ligands and a wavy arrangement has a smaller dipole moment and larger transition energy between the two states, and thus smaller third-order polarizabilities and two-photon absorption cross sections. Dimer-2 with extended pyridine oxime ligands and a ladder arrangement has a larger dipole moment and smaller transition energy between the two states, and thus larger third-order polarizabilities and two-photon absorption cross sections. The lowest energy absorption band is red-shifted for dimer-2 as compared with dimer-1, due to more pronounced pi-pi delocalization interactions and weaker hydrogen bonding in dimer-2. The electronic absorption spectra, frequency-dependent third-order polarizabilities, and two-photon absorption cross sections involve significant contributions from charge transfers from pi/pi* orbitals of the pyridine oxime ligands but no contribution from PF(6) (-) ions or H(2)O molecules in the wavelength range studied for the monomers and dimers of the C(12)H(12)N(4)O(2)AgPF(6) and C(28)H(28)N(6)O(3)AgPF(6) molecules. The third-order susceptibilities and two-photon absorption coefficients of bulk solids were estimated on the basis of the optical properties of the corresponding dimers, and the bulk material constructed from dimer-2 has the larger optical parameters of the two.

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