scholarly journals Monomolecular Films of Organic Diacyl Diperoxides on the Interface of the Phases Water–Air

2021 ◽  
Vol 15 (4) ◽  
pp. 536-542
Author(s):  
Volodymyr Dutka ◽  
◽  
Olena Aksimentyeva ◽  
Yaroslav Kovalskyi ◽  
Natalya Oshchapovska ◽  
...  
Keyword(s):  
Experimental Data ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Phase Interface ◽  
Chemical Methods ◽  
Conformational States ◽  
Quantum Chemical Methods ◽  
Monomolecular Films

Monomolecular films of diacyl diperoxides at the water–air phase interface have been studied. Their behaviour is influenced by the structure of the molecule and the solvent. The numerical values of the areas of molecules that are extrapolated to zero pressure are different, which indicates a different conformation of the molecules in the monolayer. The conformational states of diperoxides were calculated by quantum chemical methods. Experimental data and quantum chemical calculations are consistent with each other.

scholarly journals Energetic Degeneracy and Electronic Structures of Germanium Trimers Doped with Titanium

2020 ◽  
Author(s):  
Le Nhan Pham ◽  
Salvy P. Russo
Keyword(s):  
Experimental Data ◽  
Excited States ◽  
Electronic Structures ◽  
Quantum Chemical ◽  
Electronic Transitions ◽  
Chemical Methods ◽  
Quantum Chemical Methods ◽  
Experimental Group ◽  
Comparison With Experimental Data

Several quantum chemical methods including CASSCF/CASPT2, CCSD(T)-F12, and DFT were used to study electronic structures and excited states of germanium trimers singly doped with titanium. All necessary parameters and calculations process are reported in the text. The conclusion on electronic transitions causing anion photoelectron bands was made by analysis of electronic structures and comparison with experimental data (reported by an experimental group).

Spin-state energetics of metallocenes: How do best wave function and density functional theory results compare with the experimental data?

2021 ◽  
Vol 23 (1) ◽  
pp. 151-172
Author(s):  
Gabriela Drabik ◽  
Janusz Szklarzewicz ◽  
Mariusz Radoń
Keyword(s):  
Experimental Data ◽  
Density Functional Theory ◽  
Wave Function ◽  
Spin State ◽  
Quantum Chemical ◽  
Density Functional ◽  
Chemical Methods ◽  
Functional Theory ◽  
Quantum Chemical Methods

Benchmarking quantum-chemical methods against experiment-derived spin-state energetics of metallocenes.

Ring opening polymerization of mannosyl tricyclic orthoesters: rationalising the stereo and regioselectivity of glycosidic bond formation using quantum chemical calculations

MedChemComm ◽  
2013 ◽  
Vol 4 (1) ◽  
pp. 265-268 ◽  
Author(s):  
Siwarutt Boonyarattanakalin ◽  
Somsak Ruchirawat ◽  
M. Paul Gleeson
Keyword(s):  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Ring Opening ◽  
Bond Formation ◽  
Ring Opening Polymerization ◽  
Glycosidic Bond ◽  
Chemical Methods ◽  
Quantum Chemical Methods ◽  
Physico Chemical

Quantum chemical methods have been used to assess the physico-chemical origin of the stereo and regio-selectivity during glycosyl tricyclic orthoester polymerization. The subtle modulation of steric and electronic factors dramatically influences the reaction.

scholarly journals VIBRATIONAL SPECTRA OF 3-AMINOPHTHALONITRILE

2018 ◽  
Vol 59 (4) ◽  
pp. 28
Author(s):  
Denis S. Saveliev ◽  
Mikhail K. Islyaikin ◽  
Georgiy V. Girichev
Keyword(s):  
Ir Spectra ◽  
Quantum Chemical Calculations ◽  
Vibrational Spectra ◽  
Quantum Chemical ◽  
Vibration Spectrum ◽  
Solid Phase ◽  
Low Frequency ◽  
Frequency Range ◽  
Chemical Methods ◽  
Quantum Chemical Methods

The IR spectra of 3-aminophthalonitrile (3-AFN) were obtained for solid phase. The experimental spectra were assigned using quantum chemical calculations of different level. Comparison of experimental and calculated spectra shows a significant ambiguity of different quantum chemical methods for predicting vibration spectrum in low-frequency range and peculiarities of 3-AFN molecule structure.

Modelling Macroscopic Properties of Organic Species on the Basis of Quantum Chemical Analysis (on an Example of Inhibiting Efficiency of Ureides and Acetylides against Corrosion)

2014 ◽  
Vol 225 ◽  
pp. 7-12
Author(s):  
Georgy S. Beloglazov ◽  
Andrei A. Sikachina ◽  
Sergei M. Beloglazov
Keyword(s):  
Experimental Data ◽  
Dipole Moment ◽  
Quantum Chemical ◽  
Quantum Chemical Analysis ◽  
Chemical Methods ◽  
Organic Species ◽  
Quantum Chemical Methods ◽  
Homo And Lumo ◽  
Inhibitive Action ◽  
Quantum Chemical Data

The experimental data on efficiencies of a series of 7 ureides and 5 acetylides as inhibitors (IN) of corrosion of mild steel in Postgate B media compared to quantum chemical data; the following descriptors found to be essential to describe the inhibitive properties under given conditions: energies of the boundary molecular orbitals (HOMO and LUMO) and dipole moment. The inhibitive properties of the chosen ureides under given conditions are based on electron donating rather than accepting properties of their molecules. PM/3 method was found to be preferable compared to other quantum chemical methods used (i.e., MNDO, AM/1), and even non-empiricab initiomethods because it is found to be more helpful in explaining the mechanism of inhibitive action of organic species.

scholarly journals Energetic Degeneracy and Electronic Structures of Germanium Trimers Doped with Titanium

2020 ◽  
Author(s):  
Le Nhan Pham ◽  
Salvy P. Russo
Keyword(s):  
Experimental Data ◽  
Excited States ◽  
Electronic Structures ◽  
Quantum Chemical ◽  
Electronic Transitions ◽  
Chemical Methods ◽  
Quantum Chemical Methods ◽  
Experimental Group ◽  
Comparison With Experimental Data

Several quantum chemical methods including CASSCF/CASPT2, CCSD(T)-F12, and DFT were used to study electronic structures and excited states of germanium trimers singly doped with titanium. All necessary parameters and calculations process are reported in the text. The conclusion on electronic transitions causing anion photoelectron bands was made by analysis of electronic structures and comparison with experimental data (reported by an experimental group).

scholarly journals Energetics of LOHC: Structure-Property Relationships from Network of Thermochemical Experiments and in Silico Methods

Hydrogen ◽  
2021 ◽  
Vol 2 (1) ◽  
pp. 101-121
Author(s):  
Sergey P. Verevkin ◽  
Vladimir N. Emel’yanenko ◽  
Riko Siewert ◽  
Aleksey A. Pimerzin
Keyword(s):  
In Silico ◽  
Quantum Chemical ◽  
Structure Property ◽  
Chemical Methods ◽  
Key Technology ◽  
Structure Property Relationships ◽  
Quantum Chemical Methods ◽  
Dehydrogenation Reactions ◽  
Storage Technologies ◽  
In Silico Methods

The storage of hydrogen is the key technology for a sustainable future. We developed an in silico procedure, which is based on the combination of experimental and quantum-chemical methods. This method was used to evaluate energetic parameters for hydrogenation/dehydrogenation reactions of various pyrazine derivatives as a seminal liquid organic hydrogen carriers (LOHC), that are involved in the hydrogen storage technologies. With this in silico tool, the tempo of the reliable search for suitable LOHC candidates will accelerate dramatically, leading to the design and development of efficient materials for various niche applications.

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