Correction to “Reaction Spectroscopy of Frontier Orbitals”
نویسندگان
چکیده
منابع مشابه
Frontier Hyhrid Orbitals . I . Principles *
The purpose of the present paper is to describe a method, in quantitative sense, of discussing the isolobal analogy of fragments (or molecules) proposed by Hoffmann. The »Frontier Hybrid Orbitals (FHO)« are used to represent the directional, fronti er orbitals of the central atom, which have the same meaning as the »lobes« involved in the concept of isolobal analogy. The calculatio n of Frontie...
متن کاملFrontier Hybrid Orbitals . II . Applications
In this paper, the frontier hybrid orbitals (FBO's) of a series of octahedral ML5 fragments are used to discuss the electronic structure and the chemical bond of these fragments and the molecules built of these ML5 fragments. The bond orbitals which are chosen as the linear combination of the frontier hybrid orbitals . of fragments are calculated and explain the electronic structure and propert...
متن کاملFrontier Hybrid Orbitals . III . Study on SN 2 Reactions *
where Xis called the nucleophile, RjR2R3ZY the substrate and Ythe leaving group. The substrate structure, the nature of the nucleophile, of the reaction center Z and of the leaving group, and the nature of the solvent are important factors of the overall rate of reaction. Now, experimentsare available for studying solvated ions in the gas-phase, it is possible to explore the transition state in...
متن کاملSpectroscopy, molecular orbitals, and chemical bonding.
I am most deeply appreciative of the 1966 Nobel prize for chemistry awarded for "fundamental work concerning chemical bonds and the electronic structure of molecules by the molecular-orbital method". In the title of my lecture I have added the work spectroscopy, since it was a study of molecular spec-troscopy which pointed the way toward molecular orbitals. I think it is appropriate also to rem...
متن کاملπ-Frontier molecular orbitals in S = 2 ferryl species and elucidation of their contributions to reactivity.
S = 2 Fe(IV) ═ O species are key intermediates in the catalysis of most nonheme iron enzymes. This article presents detailed spectroscopic and high-level computational studies on a structurally-defined S = 2 Fe(IV) ═ O species that define its frontier molecular orbitals, which allow its high reactivity. Importantly, there are both π- and σ-channels for reaction, and both are highly reactive bec...
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry C
سال: 2020
ISSN: 1932-7447,1932-7455
DOI: 10.1021/acs.jpcc.0c00381