Far-Ultraviolet Spectroscopy and Quantum Chemical Calculation Studies of the Conformational Dependence on the Electronic Structure and Transitions of Cyclohexane, Methyl and Dimethyl Cyclohexane, and Decalin; Effects of Axial Substitutions on the Electronic Transitions

2021 ◽  
Author(s):  
Yusuke Morisawa ◽  
Yugo Higaki ◽  
Yukihiro Ozaki
Keyword(s):  
Electronic Structure ◽  
Quantum Chemical Calculation ◽  
Quantum Chemical ◽  
Electronic Transitions ◽  
Ultraviolet Spectroscopy ◽  
Chemical Calculation ◽  
Far Ultraviolet

scholarly journals Quantum Chemical Calculation of the Monoaminocarbonic Acids

2010 ◽  
Vol 4 (2) ◽  
pp. 107-114
Author(s):  
Vladimir Babkin ◽  
◽  
Andrei Tsykanov ◽  
Olga Buzinova ◽  
Gennady Zaikov ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Quantum Chemical Calculation ◽  
Quantum Chemical ◽  
Mndo Method ◽  
Chemical Calculation ◽  
Time Quantum ◽  
First Time

For the first time quantum chemical MNDO method has been used for the calculation of a classical row of monoaminocarbonic acids of glycines, α-alanines, β-alanines, valines, isoleucines, norvalines and γ–aminobutyric acids, leucines and phenylalanines. The optimized geometrical and electronic structure of these compounds has been received.

scholarly journals CALCULATION OF THE ELECTRONIC STRUCTURE OF SOME EPOXY MOLECULES BY THE DFT METHOD

2021 ◽  
pp. 32-34
Author(s):  
V. A. Babkin ◽  
D. S. Andreev ◽  
E. S. Titova ◽  
A. V. Ignatov ◽  
R. O. Boldyrev ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Quantum Chemical Calculation ◽  
Quantum Chemical ◽  
Density Functional ◽  
Dft Method ◽  
Chemical Calculation ◽  
Functional Theory ◽  
The Density Functional Theory

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).

scholarly journals Quantum-Chemical Calculation of Modified Silicon-Contained Zeolite Clusters Electronic Structure by Zinc and Calcium Ions

2014 ◽  
Vol 8 (1) ◽  
pp. 1-6
Author(s):  
Vasyl Pokhmurskii ◽  
◽  
Sergiy Korniy ◽  
Volodymyr Kopylets ◽  
Bogdan Kosarevych ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Calcium Ions ◽  
Quantum Chemical Calculation ◽  
Quantum Chemical ◽  
Chemical Calculation

scholarly journals CALCULATION OF THE ELECTRONIC STRUCTURE OF SOME ORGANIC OXIDES BY THE DFT METHOD

2020 ◽  
pp. 32-34
Author(s):  
V. A. Babkin ◽  
D. S. Andreev ◽  
A. V. Ignatov ◽  
R. O. Boldyrev ◽  
D. A. Borisov ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Quantum Chemical Calculation ◽  
Quantum Chemical ◽  
Density Functional ◽  
Dft Method ◽  
Chemical Calculation ◽  
Ch Acids ◽  
Method Of Density Functional

In this work, we performed a quantum chemical calculation of cyclohexeneoxide and cyclopentenoxide using the method of density functional DFT. An optimized geometric and electronic structure of these compounds is obtained. It was established that the studied oxides belong to the class of very weak CH-acids (pKa = 28-30).

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