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Electron-transfer reorganization ene...

Amashukeli, Xenia.

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Electron-transfer reorganization energies of isolated molecules.

紀錄類型:	書目-語言資料,印刷品 : Monograph/item
正題名/作者:	Electron-transfer reorganization energies of isolated molecules./
作者:	Amashukeli, Xenia.
面頁冊數:	182 p.
附註:	Adviser: H. B. Gray.
Contained By:	Dissertation Abstracts International63-03B.
標題:	Chemistry, Inorganic. -
電子資源:	http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=3046688
ISBN:	0493610561

Electron-transfer reorganization energies of isolated molecules.
Amashukeli, Xenia.

Electron-transfer reorganization energies of isolated molecules. - 182 p.

Adviser: H. B. Gray.

Thesis (Ph.D.)--California Institute of Technology, 2002.

Electron-transfer reorganization energies of isolated organic molecules and biologically relevant porphyrins are obtained from analyses of their photoelectron spectra. The assignments of experimental ionization energies are aided by <italic> ab initio</italic> calculations, and comparisons between He I and He II ionization data. It is established that in unsymmetrically substituted metalloporphyrins, i.e., Zn(II) protoporphyrin IX, the highest occupied molecular orbital has appreciable nitrogen character (Chapter 3). Quantum-mechanical and semiclassical analyses of vibrational progressions observed in photoelectron spectra yield gas-phase reorganization energies. Favorable agreement is reached between experimental and calculated values of reorganization energies (Chapters 2 and 3). This observation is not surprising, however, since density functional theory calculations, employed in this thesis, are successful at reproducing experimental molecular geometries. Indeed, X-ray structural parameters of dibenzo[a,c]phenazine are in excellent agreement with calculated results (Chapter 6). Vibrational frequencies of organic molecules are also calculated (Chapter 5) to aid mode-specific quantum-mechanical analyses of fine structure observed in photoelectron spectra. Given the success of <italic>ab initio</italic> calculations of reorganization energies of organic molecules, the same computational approach is employed to obtain reorganization energies of six-coordinate metalloporphyrin model systems (Chapter 4). The results show that large reorganization energies are associated with charged ligands, which are most frequently found in protein redox catalytic sites; small reorganization energies, on the other hand, are calculated for the molecules with neutral ligands, commonly located in the protein active sites that facilitate electron transfer.

ISBN: 0493610561Subjects--Topical Terms:

517253
Chemistry, Inorganic.

Electron-transfer reorganization energies of isolated molecules.
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502 $a Thesis (Ph.D.)--California Institute of Technology, 2002.
520 $a Electron-transfer reorganization energies of isolated organic molecules and biologically relevant porphyrins are obtained from analyses of their photoelectron spectra. The assignments of experimental ionization energies are aided by <italic> ab initio</italic> calculations, and comparisons between He I and He II ionization data. It is established that in unsymmetrically substituted metalloporphyrins, i.e., Zn(II) protoporphyrin IX, the highest occupied molecular orbital has appreciable nitrogen character (Chapter 3). Quantum-mechanical and semiclassical analyses of vibrational progressions observed in photoelectron spectra yield gas-phase reorganization energies. Favorable agreement is reached between experimental and calculated values of reorganization energies (Chapters 2 and 3). This observation is not surprising, however, since density functional theory calculations, employed in this thesis, are successful at reproducing experimental molecular geometries. Indeed, X-ray structural parameters of dibenzo[a,c]phenazine are in excellent agreement with calculated results (Chapter 6). Vibrational frequencies of organic molecules are also calculated (Chapter 5) to aid mode-specific quantum-mechanical analyses of fine structure observed in photoelectron spectra. Given the success of <italic>ab initio</italic> calculations of reorganization energies of organic molecules, the same computational approach is employed to obtain reorganization energies of six-coordinate metalloporphyrin model systems (Chapter 4). The results show that large reorganization energies are associated with charged ligands, which are most frequently found in protein redox catalytic sites; small reorganization energies, on the other hand, are calculated for the molecules with neutral ligands, commonly located in the protein active sites that facilitate electron transfer.
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