Structural interpretation of solvolysis of t-butyl chloride and t-butyl bromide in t-butanol based on temperature and pressure dependence of rate constants

1980 ◽  
Vol 76 (0) ◽  
pp. 753 ◽  
Author(s):  
César A. N. Viana ◽  
Raquel M. C. Gonçlalves
Keyword(s):  
Pressure Dependence ◽  
Rate Constants ◽  
Butyl Chloride ◽  
Butyl Bromide ◽  
Structural Interpretation ◽  
Temperature And Pressure

Computational study on the mechanisms and kinetics of the CH2CCl + O2 reaction

2020 ◽  
Vol 98 (8) ◽  
pp. 395-402
Author(s):  
Yunju Zhang ◽  
Bing He ◽  
Yuxi Sun
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Pressure Dependence ◽  
Rate Constants ◽  
Reaction Mechanisms ◽  
Energy Surface ◽  
Computational Study ◽  
Tddft Calculations ◽  
Temperature And Pressure ◽  
Kinetics Of

The potential energy surface for the CH2CCl + O2 reaction has been investigated by using the CCSD(T)/cc-pVTZ//B3LYP/6-311++G(d,p) method. Two type reaction mechanisms have been located. The H-abstraction of CH2CCl by O2 generates CHCCl + HO2 surmounting a 20.86 kcal/mol barrier. The addition between O2 and CH2CCl proceeds to an intermediate CH2CClO2 (IM1t and IM1c) without a barrier, which can further dissociate or isomerize to various products with the complicated processes. The temperature and pressure dependence rate constants for the CH2CCl + O2 reaction were computed by means of multi-channel RRKM-TST theory. Moreover, TDDFT calculations imply that IM1t, IM1c, IM2, IM4, IM5t, and IM5c will photolyze under the sunlight.

Temperature and Pressure Dependence of the Rate Constants of the Reaction of NO3Radical with CH3SCH3

2006 ◽  
Vol 110 (23) ◽  
pp. 7401-7405 ◽  
Author(s):  
Yukio Nakano ◽  
Takashi Ishiwata ◽  
Simone Aloisio ◽  
Masahiro Kawasaki
Keyword(s):  
Pressure Dependence ◽  
Rate Constants ◽  
Temperature And Pressure

Measurements of real non-Newtonian response for liquid lubricants under moderate pressures

2001 ◽  
Vol 215 (3) ◽  
pp. 223-233 ◽  
Author(s):  
S Bair
Keyword(s):  
Numerical Simulation ◽  
Kinetic Theory ◽  
Simple Shear ◽  
Pressure Dependence ◽  
Shear Stresses ◽  
Current Interest ◽  
Flow Properties ◽  
Power Law Fluid ◽  
Temperature And Pressure

A thorough characterization of all viscous flow properties relevant to steady simple shear was carried out for five liquid lubricants of current interest to tribology. Shear stresses were generated to values significant to concentrated contact lubrication. Two types of non-Newtonian response were observed: shear-thinning as a power-law fluid and near rate-independence. Functions and parameters were obtained for the temperature and pressure dependence of the viscosity and of the time constant for the Carreau-Yasuda equation. Results are consistent with free volume and kinetic theory, but directly contradict many assumptions currently utilized for numerical simulation and for extracting rheological properties from contact measurements.

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