Ab InitioStudy of α-Chlorinated Ethyl Hydroperoxides CH3CH2OOH, CH3CHClOOH, and CH3CCl2OOH:  Conformational Analysis, Internal Rotation Barriers, Vibrational Frequencies, and Thermodynamic Properties

1996 ◽  
Vol 100 (20) ◽  
pp. 8240-8249 ◽  
Author(s):  
Tsan H. Lay ◽  
Lev N. Krasnoperov ◽  
Carol A. Venanzi ◽  
Joseph W. Bozzelli ◽  
Nikolai V. Shokhirev
Keyword(s):  
Thermodynamic Properties ◽  
Conformational Analysis ◽  
Internal Rotation ◽  
Vibrational Frequencies

Conformational analysis of enantiomerization coupled to internal rotation in triptycyl-n-helicenes

2019 ◽  
Vol 21 (21) ◽  
pp. 11395-11404
Author(s):  
Abel Carreras ◽  
Luca Fuligni ◽  
Pere Alemany ◽  
Miquel Llunell ◽  
Josep Maria Bofill ◽  
...  
Keyword(s):  
Potential Energy ◽  
Conformational Analysis ◽  
Potential Energy Surface ◽  
Internal Rotation ◽  
Energy Surface ◽  
Computational Study ◽  
Reaction Coordinate

We present a computational study of a reduced potential energy surface (PES) to describe enantiomerization and internal rotation in three triptycyl-n-helicene molecules, centering the discussion on the issue of a proper reaction coordinate choice.

Potential functions of internal rotation in n-alkanes and its contribution to thermodynamic properties

2007 ◽  
Vol 77 (9) ◽  
pp. 1580-1588 ◽  
Author(s):  
V. V. Turovtsev ◽  
Yu. D. Orlov ◽  
A. N. Kizin ◽  
Yu. A. Lebedev
Keyword(s):  
Thermodynamic Properties ◽  
Internal Rotation ◽  
Potential Functions
Sign in / Sign up

Export Citation Format

Share Document