An enhanced electronic state in ZnTPP induced by interaction with solvation: A multiple-scattering calculation of x-ray absorption near-edge spectra

	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
刊名	PHYSICA SCRIPTA
	2005
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
英文摘要	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.
学科主题	Physics
类目[WOS]	Physics, Multidisciplinary
研究领域[WOS]	Physics
原文出处	SCI
语种	英语
WOS记录号	WOS:000204272100259
内容类型	期刊论文
源URL	[http://ir.ihep.ac.cn/handle/311005/238630]
专题	高能物理研究所_多学科研究中心
作者单位	中国科学院高能物理研究所
推荐引用方式 GB/T 7714	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.