Transition structures of intramolecular ene reactions in the presence of activating substituents: a theoretical study

1999 ◽  
pp. 1779-1782 ◽  
Author(s):  
Gourab Kanti Das
Keyword(s):  
Theoretical Study ◽  
Ene Reactions ◽  
Transition Structures

A theoretical study of the structures and stabilities of C2H3S+ ions

1987 ◽  
Vol 65 (6) ◽  
pp. 1209-1213 ◽  
Author(s):  
Christopher F. Rodriquez ◽  
Alan C. Hopkinson
Keyword(s):  
Experimental Observation ◽  
Molecular Orbital ◽  
Global Minimum ◽  
Theoretical Study ◽  
Saddle Points ◽  
Intramolecular Rearrangement ◽  
Molecular Orbital Calculations ◽  
Dissociation Channel ◽  
Transition Structures

Abinitio molecular orbital calculations at the 6-31G* level have been used to locate eight minima and five saddle points on the C2H3S+ hypersurface. The thioacetyl ion, H3CCS+ (1), is the global minimum and the 1-thiovinyl cation (4), 106 kJ mol−1 higher, is the next lowest. Interconversion of 1 and 4 has the highest barrier calculated for this surface (250 kJ mol−1 above 4) but all transition structures to intramolecular rearrangement are lower than the energies of the dissociation products. These results are consistent with the experimental observation that there is only one dissociation channel for ions C2H3S+, regardless of the structure of organosulphur compound from which C2H3S+ was produced. Comparisons are made with the C2H3O+ hypersurface.

Noble gas matrix effects on the equilibrium and transition structures of noble gas molecules: A theoretical study

2012 ◽  
Vol 993 ◽  
pp. 118-124 ◽  
Author(s):  
Guoqun Liu ◽  
Yanli Zhang ◽  
Zhixin Wang ◽  
Yanzhi Wang ◽  
Xianxi Zhang ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Matrix Effects ◽  
Noble Gas ◽  
Transition Structures ◽  
Gas Molecules

Transition structures of activated (3,4) olefinic and carbonyl ene cyclization: a theoretical study

2004 ◽  
Vol 671 (1-3) ◽  
pp. 189-196 ◽  
Author(s):  
Nityagopal Mondal ◽  
Sannyasi Charan Mandal ◽  
Gourab Kanti Das
Keyword(s):  
Theoretical Study ◽  
Transition Structures

scholarly journals Theoretical Study of Reaction Between Nitrilimine and 1,4 Oxazine 2 Carboxylate by MP2 and DFT Methods

2018 ◽  
Vol 34 (6) ◽  
pp. 2992-2997
Author(s):  
H. El-Hadki ◽  
F. Hlimi ◽  
M. Salah ◽  
K. Marakchi ◽  
N. Komiha ◽  
...  
Keyword(s):  
Energy Surface ◽  
Theoretical Study ◽  
Basis Set ◽  
Dft Methods ◽  
Reactivity Indices ◽  
B3lyp Method ◽  
Transition Structures ◽  
Potential Energy Surface Calculation ◽  
Good Agreement ◽  
Surface Calculation

The regioselectivity of the reaction between phenyldiazen-1-ium-1-ylidene p-tolyl methanide and ethyl 4-benzoyl-4H-benzo [1,4]oxazine-2-carboxylate were studied by means of the DFT/B3LYP method coupled by the 6-31g(d) basis and MP2 in connection with 6-31G(d) and 6-31G+(d,p) basis set. The mechanism of this regioselectif reaction has performed by transition state optimization, evaluation of the potential energy surface, calculation of IRC and reactivity indices. Location and verification of minima and transition structures have been realized by using the Berny's algorithm. The process of formation of the two regioisomers is achieved through concerted and asynchronous mechanism. The results are in good agreement with the experimental data.

Theoretical study of the 1,3-DC reaction between fluorinated alkynes and azides: Reactivity indices, transition structures, IGM and ELF analysis

2020 ◽  
Vol 94 ◽  
pp. 107458 ◽  
Author(s):  
Mohammed Salah ◽  
Abdellah Zeroual ◽  
Souad Jorio ◽  
Hamza El hadki ◽  
Oum Keltoum Kabbaj ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Reactivity Indices ◽  
Transition Structures
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