A quantum-chemical study of the mechanism of nucleophilic addition to carbonyl compounds

1977 ◽  
Vol 26 (7) ◽  
pp. 1373-1376 ◽  
Author(s):  
K. Ya. Burshtein ◽  
Yu. I. Khurgin
Keyword(s):  
Carbonyl Compounds ◽  
Nucleophilic Addition ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study

Quantum-chemical study of the stereoselectivity of methanethiol nucleophilic addition to substituted acetylenes in KOH/DMSO superbasic medium

2014 ◽  
Vol 456 (2) ◽  
pp. 91-93 ◽  
Author(s):  
N. M. Vitkovskaya ◽  
E. Yu. Larionova ◽  
V. B. Kobychev ◽  
A. D. Skitnevskaya ◽  
B. A. Trofimov
Keyword(s):  
Nucleophilic Addition ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Superbasic Medium ◽  
Substituted Acetylenes

scholarly journals QUANTUM-CHEMICAL STUDY OF THE MECHANISM OF REACTION OF BENZOELACETHYLENE WITH DISELENOMALONAMIDE

2020 ◽  
Vol 2020 (1) ◽  
pp. 89-90
Author(s):  
Elena Chirkina
Keyword(s):  
Nucleophilic Addition ◽  
Quantum Chemical ◽  
Density Functional ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Selenium Atom ◽  
Functional Theory ◽  
Mechanism Of Reaction ◽  
Theoretical Mechanism ◽  
Mechanism Of The Reaction

According to the results of a quantum chemical study in the framework of the electron density functional theory using the В3LYP/6-311++G (d, p) method, a theoretical mechanism of the reaction of benzoylacetylene with dyselenomalonamide is proposed. It was shown that the reaction includes the following stages: nucleophilic addition of the selenoamide fragment to the electrondeficient -carbon atom of benzoylacetylene with the formation of ketovinyl selenide and further intramolecular cyclization of the mono-derivative due to nucleophilic addition of the second selenium atom of the selenol group of the reagent via the same -carbon with the formation of a heterocyclic product.

Quantum-chemical study of substituent effects in meta and para substituted phenyl isothiocyanates in π-electronic approximation

1980 ◽  
Vol 45 (4) ◽  
pp. 1056-1064 ◽  
Author(s):  
Ivan Danihel ◽  
Pavol Kristian ◽  
Josef Kuthan ◽  
Mária Minčíková
Keyword(s):  
Nucleophilic Addition ◽  
Quantum Chemical ◽  
Addition Reaction ◽  
Quantum Chemical Study ◽  
Substituent Effects ◽  
Chemical Study ◽  
Reaction Centre ◽  
Nucleophilic Reaction ◽  
Nucleophilic Addition Reaction ◽  
Linear Correlations

HMO and PPP calculations of a series of meta and para substituted phenyl isothiocyanates have been carried out with the aim of study of the substituent effects on the reaction centre of these compounds. The transition state of nucleophilic addition reaction of phenyl isothiocyanates has been approximated by two models, and the calculated localization energies at the carbon atom of NCS group have been investigated with respect to logarithms of rate constants of the nucleophilic reaction and to σ constants. Whereas in the former relation (i.e. localization energies vs log k) rough trends only have been found, the latter one (i.e. localization energies or π-electron densities vs σ) shows statistically significant linear correlations.

Quantum chemical study of the stereoselectivity of nucleophilic addition of 2-methylcyclohexanone to phenylacetylene

2015 ◽  
Vol 461 (2) ◽  
pp. 100-103 ◽  
Author(s):  
V. B. Kobychev ◽  
V. B. Orel ◽  
N. M. Vitkovskaya ◽  
B. A. Trofimov
Keyword(s):  
Nucleophilic Addition ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study

A quantum chemical study of the acidity of acetylene and 1,2-dihydrobuckminsterfullerene de-rivatives

2018 ◽  
Vol 59 (1) ◽  
pp. 51-53
Author(s):  
M. V. Makarova ◽  
◽  
S. G. Semenov ◽  
R. R. Kostikov ◽  
◽  
...  
Keyword(s):  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study
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