The base catalysed dimerisation of 2-methylpropenol. A MNDO SCF-MO model study of the reaction mechanism

Author(s):  
Iman A. Gad El Karim ◽  
Henry S. Rzepa
2016 ◽  
Vol 344 ◽  
pp. 365-377 ◽  
Author(s):  
Yane Zheng ◽  
Kongzhai Li ◽  
Hua Wang ◽  
Yuhao Wang ◽  
Dong Tian ◽  
...  

2015 ◽  
Vol 17 (7) ◽  
pp. 5039-5042 ◽  
Author(s):  
Ming-Der Su

The photomigration reaction mechanism for a five-membered-ring silene 1 was theoretically studied using the CAS/6-311G(d) and MP2-CAS/6-311++G(3df,3pd) methods. The model computations conclude that the conical intersection mechanism plays an important role in such a photochemical reaction. That is, the conical intersection mechanism is a one-step process that has no barrier.


Author(s):  
Tomasz J. Idzik ◽  
Zofia M. Myk ◽  
Łukasz Struk ◽  
Magdalena Perużyńska ◽  
Gabriela Maciejewska ◽  
...  

Triisopropylsilyltrifluoromethanesulfonate can be effectively used for the arylation of a wide range of enelactams. The multinuclear NMR study provided deep insights into the reaction mechanism.


2014 ◽  
Vol 35 (3) ◽  
pp. 144-157 ◽  
Author(s):  
Martin Bäckström ◽  
Fredrik Björklund

The difference between evaluatively loaded and evaluatively neutralized five-factor inventory items was used to create new variables, one for each factor in the five-factor model. Study 1 showed that these variables can be represented in terms of a general evaluative factor which is related to social desirability measures and indicated that the factor may equally well be represented as separate from the Big Five as superordinate to them. Study 2 revealed an evaluative factor in self-ratings and peer ratings of the Big Five, but the evaluative factor in self-reports did not correlate with such a factor in ratings by peers. In Study 3 the evaluative factor contributed above the Big Five in predicting work performance, indicating a substance component. The results are discussed in relation to measurement issues and self-serving biases.


2009 ◽  
Author(s):  
Mendel Fleisher ◽  
E. Lukevics ◽  
L. Leite ◽  
D. Jansone ◽  
K. Edolfa ◽  
...  

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