Adsorption and Rotational Barrier for a Single Azobenzene Molecule on Au(111) Surface

2021 ◽  
Author(s):  
Dong Hao ◽  
Xiangqian Tang ◽  
Wenyu Wang ◽  
Yang An ◽  
Yueyi Wang ◽  
...  
Keyword(s):  
Rotational Barrier

The syn rotational barrier in butane

1990 ◽  
Vol 112 (1) ◽  
pp. 114-118 ◽  
Author(s):  
Norman L. Allinger ◽  
Roger S. Grev ◽  
Brian F. Yates ◽  
Henry F. Schaefer
Keyword(s):  
Rotational Barrier

Determination of the Rotational Barrier for Kinetically Stable Conformational Isomers via NMR and 2D TLC

2007 ◽  
Vol 84 (9) ◽  
pp. 1499 ◽  
Author(s):  
Gregory T. Rushton ◽  
William G. Burns ◽  
Judi M. Lavin ◽  
Yong S. Chong ◽  
Perry Pellechia ◽  
...  
Keyword(s):  
Rotational Barrier ◽  
Conformational Isomers

The rotational barrier for methyl group dynamics in anhydrous sodium acetate

2002 ◽  
Vol 74 (0) ◽  
pp. s1351-s1353
Author(s):  
A.J. Moreno ◽  
A. Alegr�a ◽  
J. Colmenero ◽  
B. Frick
Keyword(s):  
Group Dynamics ◽  
Sodium Acetate ◽  
Rotational Barrier ◽  
Anhydrous Sodium Acetate ◽  
Methyl Group ◽  
Methyl Group Dynamics

scholarly journals Electronic Effect on the Molecular Motion of Aromatic Amides: Combined Studies Using VT-NMR and Quantum Calculations

Molecules ◽  
2018 ◽  
Vol 23 (9) ◽  
pp. 2294 ◽  
Author(s):  
Sungsoo Kim ◽  
Jungyu Kim ◽  
Jieun Kim ◽  
Daeun Won ◽  
Suk-Kyu Chang ◽  
...  
Keyword(s):  
Aromatic Compounds ◽  
Density Functional ◽  
Electronic Effect ◽  
Variable Temperature ◽  
Rotational Barrier ◽  
Amide Bond ◽  
Theoretical Research ◽  
Quantum Calculations ◽  
Amide Bonds ◽  
Barrier Energy

Rotational barrier energy studies to date have focused on the amide bond of aromatic compounds from a kinetic perspective using quantum calculations and nuclear magnetic resonance (NMR). These studies provide valuable information, not only regarding the basic conformational properties of amide bonds but also the molecular gear system, which has recently gained interest. Thus, we investigate the precise motion of the amide bonds of two aromatic compounds using an experimental rotational barrier energy estimation by NMR experiments and a theoretical evaluation of the density functional theory calculation. The theoretical potential energy surface scan method combined with the quadratic synchronous transit 3 method and consideration of additional functional group rotation with optimization and frequency calculations support the results of the variable temperature 1H NMR, with deviations of less than 1 kcal/mol. This detailed experimental and theoretical research strongly supports molecular gear motion in the aromatic amide system, and the difference in kinetic energy indicates that the electronic effect from the aromatic structure has a key role in conformational movements at different temperatures. Our study provides an enhanced basis for future amide structural dynamics research.

Conformational studies by dynamic NMR. Part XV. The rotational barrier of N-methyl aniline

1979 ◽  
Vol 20 (32) ◽  
pp. 3031-3032 ◽  
Author(s):  
Lodovico Lunazzi ◽  
Claudio Magagnoli ◽  
Maurizio Guerra ◽  
Dante Macciantelli
Keyword(s):  
Rotational Barrier ◽  
Dynamic Nmr ◽  
Conformational Studies

Theoretical investigations of the rotational barrier in anisole: an ab initio and molecular dynamics study

1990 ◽  
Vol 94 (11) ◽  
pp. 4483-4491 ◽  
Author(s):  
David C. Spellmeyer ◽  
Peter D. J. Grootenhuis ◽  
Michael D. Miller ◽  
Lee F. Kuyper ◽  
Peter A. Kollman
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Rotational Barrier ◽  
Theoretical Investigations
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