The pressure effect on strained transition states. Correlation between strain and volume of activation: mechanistic and synthetic involvements

1985 ◽  
Vol 81 (10) ◽  
pp. 2437 ◽  
Author(s):  
Gérard Jenner
Keyword(s):  
Pressure Effect ◽  
Transition States

PRESSURE EFFECT AND MECHANISM IN THE ACID-CATALYZED HYDRATION OF PROPYLENE AND ISOBUTYLENE

1964 ◽  
Vol 42 (5) ◽  
pp. 1019-1026 ◽  
Author(s):  
B. T. Baliga ◽  
E. Whalley
Keyword(s):  
Molecular Structure ◽  
Strong Evidence ◽  
Pressure Effect ◽  
Transition States ◽  
Effect Of Temperature ◽  
Kcal Mole ◽  
Effect Of Pressure ◽  
Entropy Of Activation ◽  
Acid Catalyzed ◽  
Arrhenius Energy

The effect of pressure up to 3 kbar on the rate of the acid-catalyzed hydration of propylene and isobutylene has been measured. The volumes of activation are: for propylene at 100 °C−9.6 ± ~1.0 cm3 mole−1, and for isobutylene at 35 °C− 11.5 ± ~1.0 cm3 mole−1. The effect of temperature in the range 90–120 °C on the rate of hydration of propylene at 100 bar was measured. At 100 °C the Arrhenius energy is 27.1 ± ~1.0 kcal mole−1 and the entropy of activation is −5.4 ± ~2.5 cal deg−1 mole−1. Both the volumes and entropies of activation strongly indicate that a molecule of water is present in the transition states, which can therefore be represented as [olefin. H+•H2O]≠. There appears to be no strong evidence regarding the molecular structure of the transition states.

The Hydrostatic Pressure Effect on Elastic Properties of B2-Phase Single Crystals Ti50Ni48Fe2and Ti50Ni45Fe5Alloys

1995 ◽  
Vol 05 (C8) ◽  
pp. C8-729-C8-734
Author(s):  
A.I. Lotkov ◽  
V.P. Lapshin ◽  
V.A. Goncharova ◽  
H.V Chernysheva ◽  
V.N. Grishkov ◽  
...  
Keyword(s):  
Hydrostatic Pressure ◽  
Single Crystals ◽  
Elastic Properties ◽  
Pressure Effect ◽  
B2 Phase

PRESSURE EFFECT ON THE CURIE TEMPERATURE OF Gd1-xYxCo2

1988 ◽  
Vol 49 (C8) ◽  
pp. C8-275-C8-276
Author(s):  
H. Yoshida ◽  
T. Komatsu ◽  
T. Kaneko ◽  
S. Abe ◽  
K. Kamigaki
Keyword(s):  
Curie Temperature ◽  
Pressure Effect

PRESSURE EFFECT ON CURIE TEMPERATURE FOR (FeNi)90 Zr10 AMORPHOUS ALLOYS

1988 ◽  
Vol 49 (C8) ◽  
pp. C8-1281-C8-1282
Author(s):  
H. Tange ◽  
Y. Tanaka ◽  
K. Shirakawa
Keyword(s):  
Curie Temperature ◽  
Amorphous Alloys ◽  
Pressure Effect

Theoretical Computations on the Pyrolysis of Alkyl (dithio)acetates

2020 ◽  
Vol 17 (3) ◽  
pp. 224-233
Author(s):  
Xun Zhu ◽  
Chen Jian ◽  
Xiuqin Zhou ◽  
Abdullah M. Asiri ◽  
Khalid A. Alamry ◽  
...  
Keyword(s):  
Transition States ◽  
Membered Ring ◽  
Pyrolysis Process ◽  
Alkyl Esters ◽  
Charge Distributions ◽  
Theoretical Analyses

The pyrolysis of methyl alkyl esters I to III and dithioesters IV to VI were theoretically calculated. All possible pyrolysis paths were considered. Both esters and dithioesters presented three potential paths via six-, four- and five-membered ring transition states, respectively. The calculation processes were calculated using MP2/6-31G(d) set. In-depth theoretical analyses were also presented, including NBO related analyses, synchronicities, and charge distributions, to reveal the detailed pyrolysis process.

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