Vibrational Spectra, Theoretical Calculations, and Two-Dimensional Potential Energy Surface for the Ring-Puckering Vibrations of 2,4,7-Trioxa[3.3.0]octane

2014 ◽  
Vol 119 (2) ◽  
pp. 410-417 ◽  
Author(s):  
Hye Jin Chun ◽  
Niklas Meinander ◽  
John R. Villarreal ◽  
Jaan Laane
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Vibrational Spectra ◽  
Energy Surface ◽  
Theoretical Calculations ◽  
Two Dimensional ◽  
Ring Puckering

Two-dimensional potential energy surface for the ring puckering and ring twisting of cyclopentene-d0, -1-d1, -1,2,3,3-d4, and -d8

1982 ◽  
Vol 86 (11) ◽  
pp. 2000-2006 ◽  
Author(s):  
L. E. Bauman ◽  
P. M. Killough ◽  
J. M. Cooke ◽  
J. R. Villarreal ◽  
J. Laane
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Two Dimensional ◽  
Ring Puckering

scholarly journals On the 3D → 2D Isomerization of Hexaborane(12)

Chemistry ◽  
2021 ◽  
Vol 3 (1) ◽  
pp. 28-38
Author(s):  
Josep M. Oliva-Enrich ◽  
Ibon Alkorta ◽  
José Elguero ◽  
Maxime Ferrer ◽  
José I. Burgos
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Transition States ◽  
Three Dimensional ◽  
Reaction Coordinate ◽  
Intrinsic Reaction Coordinate ◽  
Limiting Factor ◽  
Two Dimensional ◽  
Axis Of Rotation

By following the intrinsic reaction coordinate connecting transition states with energy minima on the potential energy surface, we have determined the reaction steps connecting three-dimensional hexaborane(12) with unknown planar two-dimensional hexaborane(12). In an effort to predict the potential synthesis of finite planar borane molecules, we found that the reaction limiting factor stems from the breaking of the central boron-boron bond perpendicular to the C2 axis of rotation in three-dimensional hexaborane(12).

Theoretical calculations and vibrational potential energy surface of 4-silaspiro(3,3)heptane

2014 ◽  
Vol 140 (16) ◽  
pp. 164315 ◽  
Author(s):  
Esther J. Ocola ◽  
Cross Medders ◽  
Niklas Meinander ◽  
Jaan Laane
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Theoretical Calculations
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