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An enhanced electronic state in ZnTPP induced by interaction with solvation: A multiple-scattering calculation of x-ray absorption near-edge spectra
Liu T(刘涛); Liu, T; Chen, LX
2005
发表期刊PHYSICA SCRIPTA
卷号T115页码:864-866
通讯作者[Liu, Tao ; Chen, Lin X.] Argonne Natl Lab, Div Chem, Argonne, IL 60439 USA ; [Chen, Lin X.] Chinese Acad Sci, Inst High Energy Phys, Synchrotron Radiat Lab, Beijing 100039, Peoples R China
摘要Metalloporphyrins (MP) are important for a wide variety of biological processes and photosynthesis and have been intensively investigated by X-ray absorption spectroscopy. The typical metal K-edge XANES spectra of the square-planar MTPP show a very sharp peak on the rising edge of the main absorption peak, which was assigned to 1s -> 4p(z) electronic transition. We carried out a series of multiple-scattering calculations of porphyrin molecules and found that this peak can be greatly enhanced due to the pi-pi stacking of phenyl rings below and above the porphyrin plane. Density of state calculations confirmed that the emergence of this electronic state is due to the interaction of the 4pz orbital of the metal with pi orbitals of an aromatic solvent molecule with its plane parallel with the macrocycle. This XANES feature of metalloporphyrins can be used to investigate the solvent-solute interactions with presumed non-ligating solvent.
文章类型Article
学科领域Physics
研究领域[WOS]Physics
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语种英语
WOS类目Physics, Multidisciplinary
WOS记录号WOS:000204272100259
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文献类型期刊论文
条目标识符http://ir.ihep.ac.cn/handle/311005/238630
专题多学科研究中心
作者单位中国科学院高能物理研究所
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Liu T,Liu, T,Chen, LX. An enhanced electronic state in ZnTPP induced by interaction with solvation: A multiple-scattering calculation of x-ray absorption near-edge spectra[J]. PHYSICA SCRIPTA,2005,T115:864-866.
APA 刘涛,Liu, T,&Chen, LX.(2005).An enhanced electronic state in ZnTPP induced by interaction with solvation: A multiple-scattering calculation of x-ray absorption near-edge spectra.PHYSICA SCRIPTA,T115,864-866.
MLA 刘涛,et al."An enhanced electronic state in ZnTPP induced by interaction with solvation: A multiple-scattering calculation of x-ray absorption near-edge spectra".PHYSICA SCRIPTA T115(2005):864-866.
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