Low-energy barrier B4 ring puckering rearrangement of 1,6-diaza-closo-hexaborane: an ab initio study

2001 ◽  
Vol 11 (4) ◽  
pp. 132-134 ◽  
Author(s):  
Ruslan M. Minyaev ◽  
Vladimir I. Minkin ◽  
Tatyana N. Gribanova ◽  
Andrei G. Starikov
Keyword(s):  
Ab Initio ◽  
Energy Barrier ◽  
Low Energy ◽  
Ab Initio Study ◽  
Ring Puckering

Ab initio study of charge transfer in low-energy collisions ofSi4+with helium

1997 ◽  
Vol 55 (2) ◽  
pp. 1064-1068 ◽  
Author(s):  
P. C. Stancil ◽  
B. Zygelman ◽  
N. J. Clarke ◽  
D. L. Cooper
Keyword(s):  
Charge Transfer ◽  
Ab Initio ◽  
Low Energy ◽  
Ab Initio Study

Ab initio study of the influence of resonance stabilization on intramolecular ring closure reactions of hydrocarbon radicals

2016 ◽  
Vol 18 (12) ◽  
pp. 8437-8452 ◽  
Author(s):  
Kun Wang ◽  
Stephanie M. Villano ◽  
Anthony M. Dean
Keyword(s):  
Molecular Weight ◽  
Ab Initio ◽  
Low Energy ◽  
Ring Closure ◽  
Ab Initio Study ◽  
Cyclization Reactions ◽  
Weight Growth ◽  
Resonance Stabilization ◽  
Hydrocarbon Radicals ◽  
Intramolecular Ring

The cyclization reactions of dieneyl radicals provide a low energy route to the formation of molecular weight growth products.

Bicyclo[2.1.1]hex-1-yl Cation: an Ab Initio Study of the C6H9+ Potential-Energy Surface

1993 ◽  
Vol 46 (8) ◽  
pp. 1301 ◽  
Author(s):  
CH Schiesser
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Gas Phase ◽  
Energy Barrier ◽  
Energy Surface ◽  
Molecular Orbital Theory ◽  
Extensive Investigation ◽  
Ab Initio Study ◽  
Orbital Theory

An extensive investigation of the C6H9+ potential-energy surface by ab initio molecular orbital theory is reported. Calculations at the RHF/6-31G* level of theory predict that the bicyclo[2.1.1]hex-1-yl cation (2b) rearranges to the 3-methylenecyclopentyl cation (7b) with an energy barrier of only 0.3 kJ mol-1. Inclusion of electron correlation in the calculation casts doubt on the gas-phase existence of (2b) which is predicted to rearrange without barrier at the MP2/6-31G* level of theory.

Ab initio study of low‐energy electron‐ethane scattering

1992 ◽  
Vol 97 (8) ◽  
pp. 5480-5488 ◽  
Author(s):  
Weiguo Sun ◽  
C. W. McCurdy ◽  
B. H. Lengsfield
Keyword(s):  
Ab Initio ◽  
Low Energy ◽  
Energy Electron ◽  
Ab Initio Study ◽  
Low Energy Electron

The atomistic structure of yttria stabilised zirconia at 6.7 mol%: an ab initio study

2016 ◽  
Vol 18 (45) ◽  
pp. 31277-31285 ◽  
Author(s):  
Michael A. Parkes ◽  
David A. Tompsett ◽  
Mayeul d'Avezac ◽  
Gregory J. Offer ◽  
Nigel P. Brandon ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Ab Initio ◽  
Defect Structure ◽  
Low Energy ◽  
Ab Initio Study ◽  
Large Database ◽  
Ion Conductor ◽  
Oxide Ion Conductor ◽  
Oxide Ion ◽  
Atomistic Structure

GGA-DFT calculations performed on a large database of 6.7 mol% YSZ structures are compared to previous studies revealing a new low energy defect structure for this important oxide ion conductor.

Ab Initio Study of Conformational Properties of (Z,Z,Z)-Cyclonona-1,3,6-Triene

2003 ◽  
Vol 2003 (9) ◽  
pp. 546-548
Author(s):  
Davood Nori-Shargh ◽  
Mostafa Mohammadpour Amini ◽  
Saeed Jameh-Bozorghi ◽  
Nooshin Heydari laalee
Keyword(s):  
Ab Initio ◽  
Energy Barrier ◽  
Density Functional ◽  
Stable Form ◽  
Ab Initio Study ◽  
Ring Inversion ◽  
Functional Theory ◽  
Conformational Properties ◽  
Twist Boat ◽  
Calculated Energy Barrier

Ab initio molecular orbital and density functional theory (DFT) calculations, applied to ( Z,Z,Z)-cyclonona-1,3,6-triene (1) have revealed that the calculated energy barrier for ring inversion of the twist-boat ( C1 symmetry) conformation of 1 as a most stable form is 8.41 kcal mol−1, as calculated by the MP2/6-31G*//HF/6-31G* method

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