A DFT Quantum-Chemical Study of the Structure of Precursors and Active Sites of Catalyst Based on 2,6-Bis(imino)pyridyl Fe(II) Complexes

2004 ◽  
Vol 13 (7) ◽  
pp. 583-591 ◽  
Author(s):  
Ivan I. Zakharov ◽  
Vladimir A. Zakharov
Keyword(s):  
Quantum Chemical ◽  
Active Sites ◽  
Quantum Chemical Study ◽  
Chemical Study

Quantum chemical study of the nature of active sites in catalytic trimerization of isocyanates

1983 ◽  
Vol 18 (3) ◽  
pp. 292-296
Author(s):  
N. V. Kozak ◽  
Yu. N. Nizel'skii ◽  
Yu. A. Tishchenko ◽  
T. �. Lipatova
Keyword(s):  
Quantum Chemical ◽  
Active Sites ◽  
Quantum Chemical Study ◽  
Chemical Study

A DFT quantum-chemical study on the structures and active sites of polymethylaluminoxane

1999 ◽  
Vol 8 (3) ◽  
pp. 272-278 ◽  
Author(s):  
Ivan I. Zakharov ◽  
Vladimir A. Zakharov ◽  
Alexandr G. Potapov ◽  
Georgii M. Zhidomirov
Keyword(s):  
Quantum Chemical ◽  
Active Sites ◽  
Quantum Chemical Study ◽  
Chemical Study

scholarly journals A QUANTUM CHEMICAL STUDY ON ELUCIDATION OF MOLECULAR STRUCTURE, ELECTRIC MOMENTS AND VIBRATIONAL ANALYSES OF BETA-DAMASCENONE AND ITS ISOMER- A COMPARATIVE STUDY

2020 ◽  
Vol 4 (10) ◽  
pp. 123-136
Author(s):  
Amarendra Kumar
Keyword(s):  
Dipole Moment ◽  
Electrostatic Potential ◽  
Quantum Chemical ◽  
Active Sites ◽  
Molecular Electrostatic Potential ◽  
Quantum Chemical Study ◽  
Vibrational Analysis ◽  
Chemical Study ◽  
Basis Sets ◽  
Potential Energy Distribution

A comparative, quantum chemical study on of energies, dipole moment and vibrational wavenumbers of trans- beta-Damascenone and cis-beta-Damscenone was carried out by using B3LYP methods with 6-311+G(d,p) and 6-311++G(d,p) basis sets. A complete vibrational analysis of both the compounds has been performed and assignments are made on the basis of potential energy distribution. The frontier orbitals and molecular electrostatic potential surface study has also been employed to understand the active sites of title compounds. The calculation of the IR spectra is not only important in order to confirm the validity of the simulations but it also allows additional insight into the molecular level of the system not accessible from experiment. Therefore, simulated IR and Raman spectra of the title compounds are also presented in this study. The structure activity relationship based on the study of frontier orbital gap, dipole moment data along with the molecular electrostatic potential map of the title compounds have been used to understand the active sites of the molecules.

scholarly journals Silicon-Doped Nanotube (Si-CNT) as Drug Delivery Nanocarrier for Osteoporosis Drug: Quantum Chemical Study

2021 ◽  
Author(s):  
Zaid Al-Sawaff ◽  
Fatma Kandemirli ◽  
Serap Senturk Dalgic
Keyword(s):  
Drug Delivery ◽  
Quantum Chemical ◽  
Active Sites ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Basis Set ◽  
Drug Molecules ◽  
Spontaneous Interaction ◽  
Silicon Doped ◽  
Molecular Orbital Analysis

Abstract The aim of this study is to investigate the potential and capability of Si-CNT to detect and adsorb BMSF-BENZ ((4-bromo-7-methoxy-1-(2-methoxyethyl)-5-{[3-(methylsulfonyl)phenyl]methyl}-2-[4-(propane-2-))yl) phenyl]-1H-1,3-benzothiazole) molecular. For this purpose, we considered different configurations for adsorbing BMSF-BENZ drug on the surface of the Si-CNT nanocluster. All considered configurations are optimized using DFT theory at the 6-31G** basis set and B3LYP level of theory, and then from optimized structures, for each nanoparticle, we selected four stable models for the adsorption of BMSF-BENZ from (Br, N8, N9, N58, O35, O41 and S) active sites on the surface the selected nanoparticle. and Quantum theory of atoms in Molecular Analysis (QTAIM), and Molecular Orbital Analysis (MO) was also established. The calculated results indicate that the distance between nanocluster and drug from the N8 site is lower than from all other locations sites for all investigated nanoparticles, and adsorption of BMSF-BENZ from the N8 site is more favorable especially for the Si-CNT nanotube. The adsorption energy, hardness, softness, and fermi energy results reveal that the interaction of BMSF-BENZ with Si-CNT, is an encouraging adsorbent for this drug as Eads of BMSF-BENZ/Si-CNT complexes are (-5.15, -24.21, -8.22, -17.03, -13.16, -2.22, -12.70) kcal/mol in the gas phase. As well, the appropriate and spontaneous interaction between the BMSF-BENZ drug and Si-CNT nanoparticle was confirmed by investigating the quantum chemical molecular descriptors and solvation Gibbs free energies of all atoms. Si-CNT can be used as an amperometric sensor to detect the BMSF-BENZ drug molecule. Thus, we propose that the Si-CNT can be a promising candidate as a drug delivery vehicle for BMSF-BENZ drug molecules.

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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