Theoretical Investigation on the Role of the Central Carbon Atom and Close Protein Environment on the Nitrogen Reduction in Mo Nitrogenase

ACS Catalysis ◽  
2016 ◽  
Vol 6 (3) ◽  
pp. 1567-1577 ◽  
Author(s):  
Li Rao ◽  
Xin Xu ◽  
Carlo Adamo
Keyword(s):  
Carbon Atom ◽  
Theoretical Investigation ◽  
Nitrogen Reduction ◽  
Central Carbon Atom ◽  
Central Carbon ◽  
Protein Environment

The ?Invisible?13C NMR Chemical Shift of the Central Carbon Atom in [(Ph3PAu)6C]2+: A Theoretical Investigation

2005 ◽  
Vol 11 (5) ◽  
pp. 1677-1686 ◽  
Author(s):  
Boris Le Guennic ◽  
Johannes Neugebauer ◽  
Markus Reiher ◽  
Jochen Autschbach
Keyword(s):  
Chemical Shift ◽  
Carbon Atom ◽  
Theoretical Investigation ◽  
13C Nmr ◽  
Nmr Chemical Shift ◽  
Central Carbon Atom ◽  
Central Carbon ◽  
The Invisible

Ab initio charge density analysis of (B6C)2– and B4C3 species — How to describe the bonding pattern?

2006 ◽  
Vol 84 (5) ◽  
pp. 771-781 ◽  
Author(s):  
Cina Foroutan-Nejad ◽  
Gholam Hossein Shafiee ◽  
Abdolreza Sadjadi ◽  
Shant Shahbazian
Keyword(s):  
Quantum Theory ◽  
Carbon Atom ◽  
Charge Density ◽  
Ab Initio ◽  
Atoms In Molecules ◽  
Central Carbon Atom ◽  
B3lyp Method ◽  
Central Carbon ◽  
Density Analysis ◽  
Concrete Ring

In this study, a detailed topological charge density analysis based on the quantum theory of atoms in molecules (QTAIM) developed by Bader and co-workers, has been accomplished (using the B3LYP method) on the CB62– anion and three planar isomers of the C3B4 species, which had been first proposed by Exner and Schleyer as examples of molecules containing hexacoordinate carbon atoms. The analysis uncovers the strong (covalent) interactions of boron atoms as well as the "nondirectional" interaction of central carbon atom with those peripheral atoms. On the other hand, instabilities have been found in the topological networks of (B6C)2– and B4C3(para) species. A detailed investigation of these instabilities demonstrates that the topology of charge density has a floppy nature near the equilibrium geometries of the species under study. Thus, these species seems to be best described as complexes of a relatively concrete ring containing boron or carbon atoms and a central carbon atom that is confined in the plane of the molecule, but with nondirectional interactions with the surrounding atoms.Key words: hypervalency, hexacoordinate carbon, quantum theory of atoms in molecules, charge density analysis, ab initio methods.

Hydroboration of acyclic allenes with disiamylborane

1969 ◽  
Vol 47 (6) ◽  
pp. 1083-1086 ◽  
Author(s):  
D. S. Sethi ◽  
G. C. Joshi ◽  
D. Devaprabhakara
Keyword(s):  
Carbon Atom ◽  
Transition State ◽  
Steric Effects ◽  
Electrophilic Attack ◽  
Terminal Carbon Atom ◽  
Central Carbon Atom ◽  
Central Carbon

The present investigation demonstrates the hydroboration of 1,2-nonadiene, phenylpropadiene, 3-phenyl-1,2-butadiene, 4,5-nonadiene, and tetramethylallene with disiamylborane. All the allenes except tetramethylallene underwent 100% conversion. Examination of the products indicated preferential electrophilic attack of boron on the least substituted terminal carbon atom in the case of 1,2-nonadiene, phenylpropadiene, 3-phenyl-1,2-butadiene, and on the central carbon atom in 4,5-nonadiene. In tetramethylallene boron, attack was exclusively on the central carbon atom. These results have been explained in terms of steric effects on a four-centered transition state.

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