scholarly journals Crystal structure and semi-empirical quantum chemical calculation of 1,5-bis(3-thiophenyl)-1,4-pentadiene-3-one

2011 ◽  
Vol 67 (a1) ◽  
pp. C233-C234
Author(s):  
C. R. Girija ◽  
S. Shalini ◽  
M. M. Jotani ◽  
T. V. Venkatesha ◽  
G. N. Rao
Keyword(s):  
Crystal Structure ◽  
Quantum Chemical Calculation ◽  
Quantum Chemical ◽  
Chemical Calculation ◽  
Semi Empirical

Semiempirical Quantum Chemical and Ab Intio Study of Co(Ii), Ni(Ii),Cu(Ii) and Zn(Ii) Complexes with the Azo Dye Derived from 4-Amino Antipyrine and 2,4-Dihydroxy Acetopheone

2021 ◽  
Vol 30 (6) ◽  
pp. 586-605
Author(s):  
Satya Narayan Chaulia ◽  
Keyword(s):  
Spectral Data ◽  
Electrostatic Potential ◽  
Quantum Chemical Calculation ◽  
Quantum Chemical ◽  
Azo Dye ◽  
Atomic Charge ◽  
Nucleophilic Attack ◽  
Chemical Calculation ◽  
Potential Map ◽  
Semi Empirical

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.

scholarly journals QUANTUM-CHEMICAL CALCULATION OF THE GRAPHENE OXIDE MOLECULE IN THE FRAMEWORK OF THE NAKAJIMA-MATSUO AND LERFA-KLINOVSKY

2021 ◽  
pp. 22-26
Author(s):  
V. A. Babkin ◽  
D. S. Andreev ◽  
E. S. Titova ◽  
S. V. Chepurnov ◽  
R. O. Boldyrev ◽  
...  
Keyword(s):  
Graphene Oxide ◽  
Quantum Chemical Calculation ◽  
Quantum Chemical ◽  
Chemical Method ◽  
Chemical Calculation ◽  
Quantum Chemical Method ◽  
Graphene Oxides ◽  
Hartree Energy ◽  
Semi Empirical ◽  
First Time

Using the classical semi-empirical quantum-chemical method МNDO, for the first time the calculation of graphene oxide molecules was performed within the framework of the Nakajima-Matsuo and Lerf-Klinovsky models. The acidic strength of these models and the Hartree energy are theoretically estimated. It was found that the studied graphene oxides belong to dielectrics and to the class of intermediate Bronsted acids (pKa = 9-14).

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