Effect of external electric field on the tautomeric equilibrium and structure of 2‐carbamido‐1,3‐indandione

2021 ◽  
Author(s):  
Venelin Enchev ◽  
Nadezhda Markova
Keyword(s):  
Electric Field ◽  
External Electric Field ◽  
Tautomeric Equilibrium

scholarly journals Modeling of Solute-Solvent Interactions Using an External Electric Field—From Tautomeric Equilibrium in Nonpolar Solvents to the Dissociation of Alkali Metal Halides

Molecules ◽  
2021 ◽  
Vol 26 (5) ◽  
pp. 1283 ◽  
Author(s):  
Ilya G. Shenderovich ◽  
Gleb S. Denisov
Keyword(s):  
Electric Field ◽  
Solvent Effect ◽  
External Electric Field ◽  
Molecular System ◽  
Tautomeric Equilibrium ◽  
Continuum Approximation ◽  
Solvent Interactions ◽  
Reaction Field ◽  
Nonpolar Solvents ◽  
Quantum Chemistry Calculations

An implicit account of the solvent effect can be carried out using traditional static quantum chemistry calculations by applying an external electric field to the studied molecular system. This approach allows one to distinguish between the effects of the macroscopic reaction field of the solvent and specific solute–solvent interactions. In this study, we report on the dependence of the simulation results on the use of the polarizable continuum approximation and on the importance of the solvent effect in nonpolar solvents. The latter was demonstrated using experimental data on tautomeric equilibria between the pyridone and hydroxypyridine forms of 2,6-di-tert-butyl-4-hydroxy-pyridine in cyclohexane and chloroform.

Time-resolved X-ray reciprocal space mapping of the crystal under external electric field

2018 ◽  
Vol 189 (02) ◽  
pp. 187-194 ◽  
Author(s):  
Nikita V. Marchenkov ◽  
Anton G. Kulikov ◽  
Ivan I. Atknin ◽  
Arsen A. Petrenko ◽  
Alexander E. Blagov ◽  
...  
Keyword(s):  
Electric Field ◽  
External Electric Field ◽  
Space Mapping ◽  
Reciprocal Space ◽  
Reciprocal Space Mapping ◽  
Time Resolved ◽  
X Ray

2D Few Cycle Optical Pulses in Silicene in the Presence of External Electric Field

2017 ◽  
Vol 9 (3) ◽  
pp. 03044-1-03044-3
Author(s):  
M. B. Belonenko ◽  
◽  
N. N. Konobeeva ◽  
Keyword(s):  
Electric Field ◽  
External Electric Field ◽  
Optical Pulses

Density Functional Theory Study of Antioxidant Adsorption onto Single- Wall Boron Nitride Nanotubes: Design of New Antioxidant Delivery Systems

2019 ◽  
Vol 22 (7) ◽  
pp. 470-482
Author(s):  
Samereh Ghazanfary ◽  
Fatemeh Oroojalian ◽  
Rezvan Yazdian-Robati ◽  
Mehdi Dadmehr ◽  
Amirhossein Sahebkar
Keyword(s):  
Density Functional Theory ◽  
Boron Nitride ◽  
Vitamin C ◽  
Electric Field ◽  
External Electric Field ◽  
Lipoic Acid ◽  
Density Functional ◽  
Cell Interaction ◽  
Boron Nitride Nanotubes ◽  
Functional Theory

Background: Boron Nitride Nanotubes (BNNTs) have recently emerged as an interesting field of study, because they could be used for the realization of developed, integrated and compact nanostructures to be formulated. BNNTs with similar surface morphology, alternating B and N atoms completely substitute for C atoms in a graphitic-like sheet with nearly no alterations in atomic spacing, with uniformity in dispersion in the solution, and readily applicable in biomedical applications with no obvious toxicity. Also demonstrating a good cell interaction and cell targeting. Aim and Objective: With a purpose of increasing the field of BNNT for drug delivery, a theoretical investigation of the interaction of Melatonin, Vitamin C, Glutathione and lipoic acid antioxidants using (9, 0) zigzag BNNTs is shown using density functional theory. Methods: The geometries corresponding to Melatonin, Vitamin C, Glutathione and lipoic acid and BNNT with different lengths were individually optimized with the DMOL3 program at the LDA/ DNP (fine) level of theory. Results: In the presence of external electric field Melatonin, Vitamin C, Glutathione and lipoic acid could be absorbed considerably on BNNT with lengths 22 and 29 Å, as the adsorption energy values in the presence of external electric field are considerably increased. Conclusion: The external electric field is an appropriate technique for adsorbing and storing antioxidants on BNNTs. Moreover, it is believed that applying the external electric field may be a proper method for controlling release rate of drugs.

Structure and Reactivity of Selected Pyrimidine and Purine Bases in the External Electric Field

2019 ◽  
Vol 8 (4) ◽  
pp. 263-278
Author(s):  
Józef Mazurkiewicz ◽  
Piotr Tomasik ◽  
Wojciech Ciesielski
Keyword(s):  
Electric Field ◽  
External Electric Field ◽  
Purine Bases

Photodiodes based on MAPbBr3/Bi3+ doped MAPbCl3 single crystals heterojunction for X-ray detection

CrystEngComm ◽  
2021 ◽  
Author(s):  
Yuzhu Pan ◽  
Xin Wang ◽  
Jingda Zhao ◽  
Yubing Xu ◽  
Yuwei Li ◽  
...  
Keyword(s):  
Electric Field ◽  
Single Crystals ◽  
External Electric Field ◽  
High Performance ◽  
X Ray

Perovskites single crystals (PSCs) could be used to made high performance photoelectric detectors due to its superior optoelectronic characteristics. Generally, external electric field need to be applied in the PSCs-based...

Wettability of cellulose surfaces under the influence of an external electric field

2021 ◽  
Author(s):  
Nabin Kumar Karna ◽  
Jakob Wohlert ◽  
Anna Lidén ◽  
Tuve Mattsson ◽  
Hans Theliander
Keyword(s):  
Electric Field ◽  
External Electric Field
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