Kinetic or Dynamic Control on a Bifurcating Potential Energy Surface? An Experimental and DFT Study of Gold-Catalyzed Ring Expansion and Spirocyclization of 2-Propargyl-β-tetrahydrocarbolines

2015 ◽  
Vol 137 (41) ◽  
pp. 13290-13300 ◽  
Author(s):  
Lei Zhang ◽  
Yi Wang ◽  
Zhu-Jun Yao ◽  
Shaozhong Wang ◽  
Zhi-Xiang Yu
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Dynamic Control ◽  
Ring Expansion ◽  
Dft Study

DFT Study of the Products, Potential Energy Surface, and Substituent Effects for Methyl Radical Addition to [Rh(PMe3)2(CO)X] (X = Halogen or CN)

2008 ◽  
Vol 27 (9) ◽  
pp. 2004-2012 ◽  
Author(s):  
Nadeen H. Nsouli ◽  
Issaaf Mouawad ◽  
Faraj Hasanayn
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Substituent Effects ◽  
Radical Addition ◽  
Dft Study ◽  
Methyl Radical

Ab initio and DFT study of the ground potential energy surface for the ()+→2 reaction

2001 ◽  
Vol 343 (1-2) ◽  
pp. 119-129 ◽  
Author(s):  
Miguel González ◽  
Rosendo Valero ◽  
R. Sayós
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Energy Surface ◽  
Dft Study ◽  
Ground Potential ◽  
Ab Initio And Dft

Potential Energy Surface for Activation of Methane by Pt+:  A Combined Guided Ion Beam and DFT Study

2001 ◽  
Vol 123 (23) ◽  
pp. 5563-5575 ◽  
Author(s):  
Xiao-Guang Zhang ◽  
Rohana Liyanage ◽  
P. B. Armentrout
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Ion Beam ◽  
Dft Study ◽  
Guided Ion Beam

Triplet potential energy surface for BH2N: A DFT study

2005 ◽  
Vol 103 (4) ◽  
pp. 422-431 ◽  
Author(s):  
Jian-Guo Zhang ◽  
Qian Shu Li ◽  
Shao-Wen Zhang
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Dft Study

An accurate, global, ab initio potential energy surface for the H + 3 molecule

2000 ◽  
Vol 98 (5) ◽  
pp. 261-273 ◽  
Author(s):  
Oleg L. Polyansky, Rita Prosmiti, Wim Kl
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Energy Surface

HIGH ACCURACY POTENTIAL ENERGY SURFACE, DIPOLE MOMENT SURFACE, ROVIBRATIONAL ENERGIES AND LINE LIST CALCULATIONS FOR 14NH3

2017 ◽  
Author(s):  
Phillip Coles ◽  
Jonathan Tennyson ◽  
Nikolay Zobov ◽  
Roman Ovsyannikov ◽  
Aleksandra Kyuberis ◽  
...  
Keyword(s):  
Dipole Moment ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
High Accuracy ◽  
Line List ◽  
Surface Dipole ◽  
Rovibrational Energies
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