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.

Nanoparticles

2011 ◽  
pp. 92-110
Author(s):  
Bakhtiyor Rasulev ◽  
Danuta Leszczynska ◽  
Jerzy Leszczynski
Keyword(s):  
Biological Activity ◽  
Quantum Chemical ◽  
Chemical Properties ◽  
Chemical Methods ◽  
Quantum Chemical Methods ◽  
Physico Chemical

Here, the authors show that an application of the QSAR methods for nanomaterials is nevertheless possible and can be useful in predicting their various properties and activities (toxicity). In the chapter briefly explained how the physico-chemical properties can be predicted for nanomaterials. Furthermore, it was also demonstrated how the biological activity, particularly toxicity, can be modeled and predicted for the series of nanoparticles, by applying the quantum-chemical methods in combination with the nano-QSAR.

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 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.

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.

Reactions between microhydrated superoxide anions and formic acid

2017 ◽  
Vol 19 (34) ◽  
pp. 23176-23186 ◽  
Author(s):  
Mauritz Johan Ryding ◽  
Israel Fernández ◽  
Einar Uggerud
Keyword(s):  
Formic Acid ◽  
Quantum Chemical ◽  
Superoxide Anion ◽  
Water Clusters ◽  
Superoxide Anions ◽  
Chemical Methods ◽  
Quantum Chemical Methods

Reactions between water clusters containing the superoxide anion, O2˙−(H2O)n (n = 0–4), and formic acid, HCO2H, were studied experimentally in vacuo and modelled using quantum chemical methods.

Sign in / Sign up

Export Citation Format

Share Document