Effects of CNN bond angle restriction in 2,3-diazabicyclo[2.1.1]hexane derivatives on nitrogen inversion barrier, ease of oxidation, and acidity

1991 ◽  
Vol 56 (2) ◽  
pp. 613-618 ◽  
Author(s):  
Stephen F. Nelsen ◽  
Peter A. Petillo ◽  
Hao Chang ◽  
Timothy B. Frigo ◽  
Dennis A. Dougherty ◽  
...  
Keyword(s):  
Bond Angle ◽  
Inversion Barrier ◽  
Nitrogen Inversion

Nitrogen inversion barrier in cis-N-chloro-2-methylethyleneimine

1969 ◽  
Vol 18 (3) ◽  
pp. 663-663
Author(s):  
R. G. Kostyanovskii ◽  
I. I. Chervin ◽  
V. A. Afanas'ev ◽  
A. A. Fomichev ◽  
Z. E. Samoilova
Keyword(s):  
Inversion Barrier ◽  
Nitrogen Inversion ◽  
In Cis

The nitrogen inversion barrier of 7-methyl-7-azabicyclo[2.2.1]heptane and the "bicyclic effect"

1989 ◽  
Vol 111 (5) ◽  
pp. 1776-1781 ◽  
Author(s):  
Stephen F. Nelsen ◽  
J. Thomas Ippoliti ◽  
Timothy B. Frigo ◽  
Peter A. Petillo
Keyword(s):  
Inversion Barrier ◽  
Nitrogen Inversion

Investigation of ring and nitrogen inversion in N-Methyl-1,2,3,4-tetrahydroisoquinoline by dynamic N.M.R. methods

1976 ◽  
Vol 29 (7) ◽  
pp. 1445 ◽  
Author(s):  
M Davis ◽  
HM Hugel ◽  
R Lakhan ◽  
B Ternai
Keyword(s):  
Aqueous Solution ◽  
Hydrogen Bonding ◽  
Vinyl Chloride ◽  
Low Ph ◽  
Inversion Barrier ◽  
Nitrogen Inversion ◽  
The Difference

ΔG? for the overall ring and nitrogen inversion barriers in N-methyl-1,2,3,4-tetrahydroisoquinoline has been found to be 35.2 kJ/mol in vinyl chloride, and 50.2 kJ/mol in aqueous solution. Both measurements are believed to reflect the height of the nitrogen inversion barrier. The difference is attributed to hydrogen bonding in the aqueous solution. At low pH anomalous inversion rates were obtained.

ChemInform Abstract: The Nitrogen Inversion Barrier of 7-Methyl-7-azabicyclo(2.2.1)heptane (IVd) and the “Bicyclic Effect”.

ChemInform ◽  
1989 ◽  
Vol 20 (23) ◽  
Author(s):  
S. F. NELSEN ◽  
J. T. IPPOLITI ◽  
T. B. FRIGO ◽  
P. A. PETILLO
Keyword(s):  
Inversion Barrier ◽  
Nitrogen Inversion

Theoretical Studies of Au3+/0/- Clusters Using Density Funtional Theory

2020 ◽  
Vol 862 ◽  
pp. 94-98
Author(s):  
Kuan Yu Chen ◽  
Yi Ting Kong ◽  
Shyi Long Lee
Keyword(s):  
Molecular Orbital ◽  
Computational Result ◽  
Ground State ◽  
Equilateral Triangle ◽  
Bond Angle ◽  
Linear Structure ◽  
Stable Structure ◽  
Theoretical Studies ◽  
Inversion Barrier ◽  
Ground State Geometry

In this study, the PW91PW91 method with LANL2DZ level was carried out to settle the dispute about the most stable structure of Au3+/0/-. Molecular orbital analyses and Walsh diagram were adopted to rationalize our computational result about the ground state geometry of Au3+/0/-. Our results show that the most stable geometry of Au3 is bent structure (C2v) with bond angle 146.0°. The less stable structure is equilateral triangle structure (D3h) with relative energies of 1.74 eV. The D3h structure possesses multiplicity 4 while the C2v structure 2. In addition, the most stable geometry of Au3+ and Au3- are equilateral triangle structure (D3h) and linear structure (D∞h), respectively. The preference of geometric change can be rationalized simply by using Walsh diagram. Besides, the linear structure of Au3 is found to be transition states (TS) of inversion of B-Au3. The inversion barrier is estimated to be 0.04 eV.

scholarly journals The effect of the phenyl substituent on the nitrogen inversion barrier in a 2-phenyloxaziridine

1973 ◽  
Vol 14 (42) ◽  
pp. 4107-4110 ◽  
Author(s):  
Howard Ono ◽  
Janet S. Splitter ◽  
Melvin Calvin
Keyword(s):  
Phenyl Substituent ◽  
Inversion Barrier ◽  
Nitrogen Inversion
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