quantum chemical calculation
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Author(s):  
D. V. Klenitsky ◽  
L. L. Gladkov ◽  
I. V. Vershilovskaya ◽  
D. V. Petrova ◽  
A. S. Semeikin ◽  
...  

2021 ◽  
Vol 30 (6) ◽  
pp. 586-605
Author(s):  
Satya Narayan Chaulia ◽  

Semi-empirical quantum chemical calculation was made to study the nucleophilicity of the ligand and to study the mode of bonding between the ligand and the metal ions. The natural atomic charge at different atomic sites of the ligand has been calculated along with the electrostatic potential map to predict the reactive sites for electrophilic and nucleophilic attack. The theoretical spectral data such as IR, NMR and electronic have been calculated and compared with the experimentally generated data.


Author(s):  
V. A. Babkin ◽  
D. S. Andreev ◽  
E. S. Titova ◽  
A. V. Ignatov ◽  
R. O. Boldyrev ◽  
...  

In this work, we performed a quantum-chemical calculation of some epoxy molecules: 1,2-epoxy-butene, 1,2-epoxy-2-methylpropane, 1,2 epoxyethane by the density functional theory DFT. An optimized geometric and electronic structure of these compounds is obtained. It was found that the studied epoxides belong to the class of very weak СH-acids (pKa = 28-30).


2021 ◽  
Vol 88 (6) ◽  
pp. 836-844
Author(s):  
D. V. Klenitsky ◽  
L. L. Gladkov ◽  
I. V. Vershilovskaya ◽  
D. V. Petrova ◽  
A. S. Semeikin ◽  
...  

The π-conjugation pathway was identified and the degree of aromaticity for the NH-tautomers of the free base corroles was determined by quantum chemistry methods and absorption spectroscopy. Different participation of the macrocycle skeletal atoms in formation of the π-conjugation pathway was established, and it was supposed that conjugation pathway consisting of 18 π-electrons were dominating. At the same time, each of two NH-tautomers possesses its own distinct π-conjugation pathway, which provides the differences in the aromaticity degree. It was shown that architecture of the peripheral substitution of a macrocycle influences the degree of aromaticity. Method of the control over the equilibrium between two NH-tautomers was proposed and experimentally proved. It consists in the design of the electronic density distribution in macrocycle which is characteristic for one of the tautomers.


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