Zwitterionic Inorganic Benzene Valence Isomer with σ-Bonding between Two π-Orbitals

2018 ◽  
Vol 140 (38) ◽  
pp. 11921-11925 ◽  
Author(s):  
Bochao Su ◽  
Kei Ota ◽  
Kai Xu ◽  
Hajime Hirao ◽  
Rei Kinjo
Keyword(s):  
Inorganic Benzene

Oxidation Chemistry of Inorganic Benzene Complexes

2016 ◽  
Vol 22 (43) ◽  
pp. 15248-15251 ◽  
Author(s):  
Martin Fleischmann ◽  
Fabian Dielmann ◽  
Gábor Balázs ◽  
Manfred Scheer
Keyword(s):  
Oxidation Chemistry ◽  
Inorganic Benzene

A Neutral and Aromatic Boron‐Rich Inorganic Benzene

2020 ◽  
Vol 59 (16) ◽  
pp. 6572-6575 ◽  
Author(s):  
Kei Ota ◽  
Rei Kinjo
Keyword(s):  
Inorganic Benzene

A Hybrid Organic/Inorganic Benzene

2009 ◽  
Vol 121 (5) ◽  
pp. 991-995 ◽  
Author(s):  
Adam J. V. Marwitz ◽  
Myrna H. Matus ◽  
Lev N. Zakharov ◽  
David A. Dixon ◽  
Shih-Yuan Liu
Keyword(s):  
Inorganic Benzene

(e, 2 e)-Spectroscopy and the Electronic Structure of Molecules. A Short Review with Selected Examples

1993 ◽  
Vol 48 (1-2) ◽  
pp. 358-370
Author(s):  
M. A. Coplan ◽  
J. H. Moore ◽  
J. A. Tossell
Keyword(s):  
Cross Section ◽  
Structure Factor ◽  
Impulse Approximation ◽  
Short Review ◽  
Hartree Fock ◽  
Structure Of Molecules ◽  
Kinematic Factor ◽  
Homonuclear Diatomic Molecule ◽  
Geometric Term ◽  
Inorganic Benzene

Abstract The simple plane wave target Hartree-Fock impulse approximation for the (e, 2e) reaction is developed. One result of the approximation is the separation of the expression for the (e, 2e) cross-section into a kinematic factor and a structure factor that contains all of the information about the target. When the target is a molecule, the structure factor can be further separated into atomic terms and a geometric term. This is illustrated for a simple one-electron homonuclear diatomic molecule. Three examples of the application of (e, 2e) spectroscopy to systems of chemical interest are given. They are borazine (inorganic benzene), the methyl siloxanes and the inorganic complex trimethylamine boron trifluoride.

Aromaticity in Heterocyclic and Inorganic Benzene Analogues

2008 ◽  
Vol 61 (3) ◽  
pp. 209 ◽  
Author(s):  
Simon C. A. H. Pierrefixe ◽  
F. Matthias Bickelhaupt
Keyword(s):  
Density Functional Theory ◽  
Molecular Orbital ◽  
Density Functional ◽  
Regular Structure ◽  
Model Systems ◽  
Bonding Mechanism ◽  
Double Bonds ◽  
Functional Theory ◽  
Ring Structures ◽  
Inorganic Benzene

Recently, we presented a molecular orbital (MO) model of aromaticity that explains, in terms of simple orbital-overlap arguments, why benzene (C6H6) has a regular structure with delocalized double bonds. Here, we show that the same model and the same type of orbital-overlap arguments also account for heterocyclic and inorganic benzene analogues, such as s-triazine (C3N3H3), hexazine (N6), borazine (B3N3H6), boroxine (B3O3H3), hexasilabenzene (Si6H6), and hexaphosphabenzene (P6). Our MO model is based on accurate Kohn–Sham density-functional theory (DFT) analyses of the bonding in the seven model systems, and how the bonding mechanism is affected if these molecules undergo geometrical deformations between regular, delocalized ring structures and distorted ones with localized double bonds. It turns out that also in the heterocyclic and inorganic benzene analogues, the propensity of the π electrons is always to localize the double bonds, against the delocalizing force of the σ electrons. The latter in general prevails, yielding the regular, delocalized ring structures. Interestingly, we find one exception to this rule: N6.

A Neutral and Aromatic Boron‐Rich Inorganic Benzene

2020 ◽  
Vol 132 (16) ◽  
pp. 6634-6637 ◽  
Author(s):  
Kei Ota ◽  
Rei Kinjo
Keyword(s):  
Inorganic Benzene

Solid-State Borazine: Does it Deserve to be Entiteled “Inorganic Benzene”?

1994 ◽  
Vol 127 (10) ◽  
pp. 1887-1889 ◽  
Author(s):  
Roland Boese ◽  
Andreas H. Maulitz ◽  
Peter Stellberg
Keyword(s):  
Solid State ◽  
Inorganic Benzene

Quadratic nonlinear optical (NLO) properties of borazino (B3N3)-doped nanographenes

2017 ◽  
Vol 5 (32) ◽  
pp. 8273-8287 ◽  
Author(s):  
Nicolás Otero ◽  
Claude Pouchan ◽  
Panaghiotis Karamanis
Keyword(s):  
Nonlinear Optical ◽  
Honeycomb Structure ◽  
Electron Delocalization ◽  
Local Electron ◽  
Nlo Properties ◽  
Inorganic Benzene ◽  
Delocalization Effects

When inorganic benzene is confined in the honeycomb structure of nanographenes, it triggers impressive NLO variations powered by the local electron delocalization effects.

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