Distributions of activation energy barriers that produce stretched exponential probability distributions for the time spent in each state of the two state reaction A⇌B

1991 ◽  
Vol 53 (3) ◽  
pp. 443-455 ◽  
Author(s):  
Larry S. Liebovitch ◽  
Tibor I. Tóth
Keyword(s):  
Activation Energy ◽  
Probability Distributions ◽  
Energy Barriers ◽  
Stretched Exponential ◽  
Exponential Probability

Insights into the synergistic role of metal–lattice oxygen site pairs in four-centered C–H bond activation of methane: the case of CuO

2016 ◽  
Vol 6 (11) ◽  
pp. 3984-3996 ◽  
Author(s):  
Jithin John Varghese ◽  
Quang Thang Trinh ◽  
Samir H. Mushrif
Keyword(s):  
Activation Energy ◽  
Copper Oxide ◽  
Bond Activation ◽  
Lattice Oxygen ◽  
Oxide Surfaces ◽  
Energy Barriers ◽  
Metal Lattice ◽  
Oxygen Site ◽  
Site Pair

Of the three mechanisms for activation of methane on copper and copper oxide surfaces, the under-coordinated Cu–O site pair mediated mechanism on CuO surfaces has the lowest activation energy barriers.

scholarly journals The ligand effect on the oxidative addition of dioxygen to gold(i)–hydride complexes

2017 ◽  
Vol 46 (35) ◽  
pp. 11679-11690 ◽  
Author(s):  
Carlo Alberto Gaggioli ◽  
Leonardo Belpassi ◽  
Francesco Tarantelli ◽  
Jeremy N. Harvey ◽  
Paola Belanzoni
Keyword(s):  
Activation Energy ◽  
Oxidative Addition ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Ligand Effect ◽  
Energy Barriers ◽  
Hydride Complexes

The activation energy barriers of the O2 to [LAuH] oxidative addition, calculated by including spin–orbit coupling (SOC) effects, quantitatively correlate with the σ donation component of the L–AuH bond.

Cyclophanes. XV. The synthesis of [2,2](3,3',4,4')biphenylophanes and their conformational mobility

1980 ◽  
Vol 33 (4) ◽  
pp. 823 ◽  
Author(s):  
DN Leach ◽  
JA Reiss
Keyword(s):  
Activation Energy ◽  
Conformational Mobility ◽  
Steric Effects ◽  
Energy Barriers ◽  
Ring Contraction ◽  
Bond Angles ◽  
Bond Lengths ◽  
Benzene Rings

The [2,3](3,3?,4,4?)biphenylophanes (10) and (14) have been synthesized by using standard ring-contraction procedures from the dithiacyclophane (7). Both of these cyclophanes were found to be conformationally mobile and the activation energy barriers for ring-flipping for compounds (10)and (14) have been calculated to be ΔG‡c (213 K) 43.5�2 kJ mol-1 (10.4�0.5 kcal mol-1) and ΔG‡c (261 K) 53.1�2 kJ mol-1 (12.7�0.5 kcal mol- 1) respectively. The similarity of these values indicates that, in these large macrocycles, any steric effects arising from differences in bond angles and bond lengths of the bridging functions have been effectively minimized. Both compounds (10)and (14) are considered to undergo conformational ring-flipping by either a concerted disrotation of the two constituent benzene rings in the 3,3′-biphenyl moiety, or a stepwise rotation involving two discrete steps.

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