Vibrational Spectroscopy and Normal-Mode Analysis of Fe(II) Octaethylporphyrin
نویسندگان
چکیده
منابع مشابه
Vibrational spectroscopy and normal-mode analysis of Fe(II) octaethylporphyrin.
The normal-mode spectrum for the four-coordinated heme compound Fe(II) octaethylporphyrin, Fe(OEP), has been determined by refining force constants to the experimental Fe vibrational density of states measured with nuclear resonance vibrational spectroscopy (NRVS). Convergence of the calculated spectrum to the data was achieved by first imposing D4 symmetry on the model structure as well as the...
متن کاملNormal mode analysis of Pyrococcus furiosus rubredoxin via nuclear resonance vibrational spectroscopy (NRVS) and resonance raman spectroscopy.
We have used (57)Fe nuclear resonance vibrational spectroscopy (NRVS) to study the Fe(S(cys))(4) site in reduced and oxidized rubredoxin (Rd) from Pyrococcus furiosus (Pf). The oxidized form has also been investigated by resonance Raman spectroscopy. In the oxidized Rd NRVS, strong asymmetric Fe-S stretching modes are observed between 355 and 375 cm(-1); upon reduction these modes shift to 300-...
متن کاملThe Structure and Chemical Bond of FOX-7: The AIM Analysis and Vibrational Normal Modes
FOX-7 (1,1-diamino-2,2-dinitroethylene) recently is expected as a relatively new energetic material with high-performance and low sensitivity. The RHF and MP2 levels and DFT method with B3LYP functional with aug-cc-pVDZ basis set have been used for obtaining equilibrium geometry and Rho function (electron density distribution). By the aid of fundamental physical theorems implemented in the ...
متن کاملApproximate normal mode analysis based on vibrational subsystem analysis with high accuracy and efficiency.
Normal mode analysis (NMA) has been proven valuable in modeling slow conformational dynamics of biomolecular structures beyond the reach of direct molecular simulations. However, it remains computationally expensive to directly solve normal modes for large biomolecular systems. In this study, we have evaluated the accuracy and efficiency of two approximate NMA protocols-one based on our recentl...
متن کاملLocal Vibrational Mode Spectroscopy of Hydrogen in Compound Semiconductors
Infrared (IR) and Raman spectroscopy are useful techniques for characterizing hydrogen-related defects in semiconductors. This paper will focus on hydrogen in compound semiconductors such as AlSb, GaAs, GaN, InP, and ZnO. In most compound semiconductors studied to date, hydrogen forms neutral complexes with donors or acceptors. In GaN:Mg grown by metalorganic chemical vapor deposition, for exam...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: The Journal of Physical Chemistry B
سال: 2006
ISSN: 1520-6106,1520-5207
DOI: 10.1021/jp060345p