scholarly journals Monte Carlo Simulations on Atropisomerism of Thienotriazolodiazepines Applicable to Slow Transition Phenomena Using Potential Energy Surfaces by ab initio Molecular Orbital Calculations

2014 ◽  
Vol 62 (3) ◽  
pp. 229-237
Author(s):  
Kenji Morikami ◽  
Yoshiko Itezono ◽  
Masahiro Nishimoto ◽  
Masateru Ohta
Keyword(s):  
Monte Carlo ◽  
Potential Energy ◽  
Monte Carlo Simulations ◽  
Ab Initio ◽  
Molecular Orbital ◽  
Potential Energy Surfaces ◽  
Molecular Orbital Calculations ◽  
Energy Surfaces

scholarly journals Quantum Organic Photochemistry. IV. The Photoisomerization of Diimide and Azoalkanes

1973 ◽  
Vol 51 (18) ◽  
pp. 3097-3101 ◽  
Author(s):  
N. Colin Baird ◽  
Jerrald R. Swenson
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Molecular Orbital ◽  
Ground State ◽  
Potential Energy Surfaces ◽  
Plane Motion ◽  
Substituent Group ◽  
Significant Barrier ◽  
Energy Surfaces ◽  
Π State

Potential energy surfaces for the isomerization of diimide and azomethane in the ground, 1(n,π*),3 (n,π*), and 3(π,π*) states have been calculated by ab initio molecular orbital methods. Two mechanisms are considered in detail, the first involving in-plane motion of the substituent group and the second involving twisting about the N—N bond. The first mechanism is preferred for the ground and 3(π,π*) states, whereas the second mechanism is preferred for the (n,π*) states. A significant barrier to rotation is predicted for the 3(π,π*) state. The vibrationally-relaxed (twisted) lowest triplet of diimide is predicted to lie 36 kcal mol−1 above the ground state.

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