scholarly journals INCLUSION COMPOUNDS BASED ON NICKEL(II) DIMETHYLGLYOXYMATE AND CUCURBIT[8]URIL: A QUANTUM CHEMICAL PREDICTION OF THE STRUCTURE AND THERMODYNAMIC PARAMETERS OF FORMATION

2015 ◽  
Vol 56 (8) ◽  
Keyword(s):  
Thermodynamic Parameters ◽  
Inclusion Compounds ◽  
Quantum Chemical ◽  
Thermodynamic Parameters Of Formation

Copper macrocyclic complex with trans-di[benzo]-porphyrazine and two oxo ligands: DFT quantum-chemical design

2021 ◽  
pp. A-F
Author(s):  
Oleg V. Mikhailov ◽  
Denis V. Chachkov
Keyword(s):  
Quantum Chemical ◽  
Structural Parameters ◽  
Dft Method ◽  
Nbo Analysis ◽  
Macrocyclic Complex ◽  
Chemical Calculation ◽  
Entropy Formula ◽  
Energy Formula ◽  
Thermodynamic Parameters Of Formation ◽  
Benzo Derivative

Based on the results of a quantum chemical calculation using the DFT method in the OPBE/TZVP and B3PW91/TZVP, the possibility of the existence of a copper heteroligand complex with trans-di[benzo]derivative of 3,7,11,15-tetraazaporphine (trans-di[benzo]porphyrazine) and two oxygen (O[Formula: see text] ions that is still unknown for this element was shown. In addition, the data on the structural parameters, the multiplicity of the ground state, NBO analysis and standard thermodynamic parameters of formation (standard enthalpy [Formula: see text], entropy [Formula: see text] and Gibbs’s energy [Formula: see text] for this complex are presented.

scholarly journals Thermodynamic Parameters of PbTe Crystals: DFT-Calculations

2015 ◽  
Vol 16 (1) ◽  
pp. 28-33
Author(s):  
D. M. Freik ◽  
B. P. Volochanska ◽  
T. O. Parashchuk
Keyword(s):  
Density Functional Theory ◽  
Free Energy ◽  
Electronic Structure ◽  
Thermodynamic Parameters ◽  
Quantum Chemical ◽  
Density Functional ◽  
Cubic Phase ◽  
Functional Theory ◽  
Temperature Dependences ◽  
Analytical Expressions

Based on the analysis of the crystal NaCl type and electronic structure of cubic phase CdS crystals the cluster models have been built for calculation of the geometric and thermodynamic parameters. According to density functional theory (DFT) and using the hybrid valence base set B3LYP the temperature dependence of the energy ΔE and the enthalpy ΔH of formation, Gibbs free energy ΔG, entropy ΔS, specific heat at constant volume CV and pressure CP of the crystals have been found. The analytical expressions of the temperature dependences of presented thermodynamic parameters which was approximated from the quantum- chemical calculations data and with using mathematical package Maple 14 have been received.

scholarly journals THEORETICAL INVESTIGATION OF THERMODYNAMIC PARAMETERS OF TRANSITION METAL SALTS COMPLEXATION WITH ACRYLONITRILE-STYRENE COPOLYMER

2018 ◽  
Vol 59 (4) ◽  
pp. 14
Author(s):  
Il’nara I. Safiullina ◽  
Yuriy I. Puzin ◽  
Raulya R. Syrlybaeva ◽  
Yan Krivcik ◽  
Yana Morozova ◽  
...  
Keyword(s):  
Transition Metal ◽  
Thermodynamic Parameters ◽  
Chemical Processes ◽  
Metal Salts ◽  
Polymer Complexes ◽  
Formation Reaction ◽  
Transition Metal Salts ◽  
Complexes Of Transition Metals ◽  
Thermodynamic Parameters Of Formation ◽  
Computational Level

Thermodynamic parameters of formation reactions of polymer complexes of transition metals (ZnCl2, CuCl2, NiCl2, СоС12) were obtained using the PBE96/SVP computational level. Chemical processes taking place during both direct copolymerizations in the presence of transition metal salts and at introduction of transition metal salts at final step of polymerization were considered. The success of formation reaction of polymer complexes was theoretically based with the radical polymerization into solutions of transition metal salts in the presence of zink chloride only. 

Sign in / Sign up

Export Citation Format

Share Document