From molecule to bulk material: Optical properties of hydrogen-bonded dimers C12H12N4O2AgPF6 (2) and C28H28N6O3AgPF6 (2) depend on the arrangement of the oxime moieties
文献类型：期刊论文
| 作者 | W. D. Cheng ; D. S. Wu ; J. Shen ; S. P. Huang ; Z. Xie ; H. Zhang ; Y. J. Gong |
| 刊名 | Chemistry-a European Journal
 |
| 出版日期 | 2007 |
| 卷号 | 13期号:18页码:5151-5159 |
| 关键词 | density functional calculations hydrogen bonds nonlinear optics oxime ligands silver density-functional theory 2-photon absorption coordination polymers perturbation theory microscopy excitation complexes networks design |
| ISSN号 | 0947-6539 |
| 中文摘要 | The dependence of the optical properties of [C12H12N4O2AgPF6](2) (dimer-1) and [C28H28N6O3AgPF6](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 PF6- ions or H2O molecules in the wavelength range studied for the monomers and dimers of the C12H12N4O2AgPF6 and C28H28N6O3AgPF6 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. |
| 语种 | 英语 |
| 公开日期 | 2013-04-01 |
| 源URL | [http://ir.fjirsm.ac.cn/handle/350002/6207]  |
| 专题 | 福建物质结构研究所_中科院福建物质结构研究所_期刊论文 |
| 推荐引用方式 GB/T 7714 | W. D. Cheng,D. S. Wu,J. Shen,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[J]. Chemistry-a European Journal,2007,13(18):5151-5159. |
| APA | W. D. Cheng.,D. S. Wu.,J. Shen.,S. P. Huang.,Z. Xie.,...&Y. J. Gong.(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-a European Journal,13(18),5151-5159. |
| MLA | W. D. Cheng,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-a European Journal 13.18(2007):5151-5159. |
入库方式： OAI收割
来源：福建物质结构研究所
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