The review is concerned with advances in molecular elecronics and spintronics as applied to the design of hardware components for molecular computers (molecular switches; optical, redox-based, and ...magnetic molecular memory; and conducting molecular materials).
2-(2-Carboethoxy-3,4-dichloro-6-hydroxyphenyl)benzoxazole exhibits a number of chromogenic properties including solvatochromism and photochromism. Solvatochromic properties are due to the existence ...of keto–enol equilibrium and dissociation equilibrium. T-type negative photochromism is a two-step process of Z–E photoisomerization and the subsequent intramolecular proton transfer in the ground state to form the enol form. The multiemission profile is created by a number of isomeric forms, among which the enol form exhibits the most intense fluorescence with an anomalous Stokes shift due to intramolecular proton transfer in the excited state.
Data on anodic dehydroaromatization of 9,10-dihydroacridines, bearing aryl and heteroaryl fragments, are presented. Effects of both electron-donating and electron-withdrawing substituents on the ...current–voltage characteristics of these compounds have been established. The experimental data proved to be in a good agreement with quantum chemical calculations. A simple and convenient method for the electrochemical conversion of dihydroacridines into the corresponding 9-(hetero)aryl- N -methylacridinium salts has been advanced.
Coumarin spiropyrans with terminal carbohydrazide substituents were synthesized. UV irradiation of their solutions was found to initiate rearrangement into a deeply colored merocyanine form. In the ...presence of lanthanide cations, the obtained spiropyrans exhibited a “naked eye” chromogenic effect, accompanied by a change of the solution color from yellow to violet.
Heterospin compounds based on stable radical-containing triangular polycyclic hydrosilicons are simulated using the density functional theory (DFT B3LYP/6-311++G(
d
,
p
)). It is shown that the ...nature and strength of exchange interactions depend on the size of the silicene core and the type of radical substituents. The proposed high-spin ground-state molecules, exhibiting strong ferromagnetic coupling of unpaired electrons, and systems with non-interacting paramagnetic centers can be considered as promising building units for molecular electronics devices.
This work deals with the study of two derivatives of spiropyrans of indoline series and α-lipoic acid, which are considered as potential photopharmacological agents with controllable biological ...activity. The structure of the compounds has been studied in detail by X-ray diffraction analysis that revealed high lability of lipoic acid fragments. To assess potential biological activity, molecular docking for the possibility of spiropyran molecule to bind to amylin protein in order to inhibit its aggregation has been performed. The results of molecular docking showed a potential increase in the affinity of spirocyclic derivatives toward this protein as compared with α-lipoic acid.
The quantum chemical modeling (DFT UTPSSh/6-311++G(d,p)) of the binuclear homo- and heterometallic Fe and Co complexes based on the 5,6-bis(salicylideneimino)-1,10-phenanthroline ligand and two ...bipyridyl molecules is performed. The magnetic properties of these compounds can be switched due to the thermally induced spin-crossover occurring at the cobalt ions. The predicted energetic and magnetic characteristics of isomers of the studied systems allow one to consider them as promising molecular switches.
A radical stable at room temperature was prepared by the oxidation of a toluene solution of 6,8-di-(
tert
-butyl)-3
H
-phenoxazin-3-one oxime with lead oxide PbO
2
. The DFT/B3LYP/6-311++G**,
ab ...initio
MP2/def2-svp, and CASSCF (15,15)/def2svp calculations showed the ground structure of the radical in which the spin density is concentrated on the heterocyclic nitrogen atom and energetically close electromeric form in which the spin density is predominantly localized on the exocyclic nitroso group. Two forms of the radical are the first example of electronic isomerism in the series of electroneutral organic structures.
The paper presents a study of the content of secondary plant metabolites (the total amount of polyphenolic compounds and flavonoids) obtained in subcritical water (SubCW) and by traditional ...extraction in a water-alcohol mixture from olive (
Olea europaea
L
.
) leaves. Their anti-acetylcholinesterase (anti-AChE) activity is characterized by determining the IC
50
value—the concentration of olive leaf extracts causing 50% inhibition of the acetylcholinesterase (AChE) enzyme activity. It is shown that the content of polyphenolic compounds and anti-AChE activity of the extracts depend on the extraction method applied. The SubCW extract obtained at 220°C from olive leaves contains the maximum amount of polyphenolic compounds and demonstrates the highest anti-AChE activity (IC
50
= 0.4 mg/mL). The lowest activity in terms of the AChE enzyme inhibition is found in the extract obtained by traditional water-alcohol extraction (IC
50
= 3.6 mg/mL). The results show the promise of subcritical water in preparation of extracts with a high content of polyphenols for the development of pharmaceutical products and food additives for the prevention and treatment of various neurodegenerative diseases, such as Alzheimer’s disease, from olive oil waste (olive leaves).
Acylation of 5,7-di(
tert-
butyl)-2-{5,8-dimethyl-4-(3,5-dimethylphenyl)aminoquinolin-2-yl}-3-(3,5-dimethylphenyl)aminotropone leads to 3-aryl(acetyl)aminotropone. The structure of 3-
N
...-acetyl(3,5-dimethylphenyl)amino-5,7-di(
tert
-butyl)-2-{5,8-dimethyl-4-(3,5-dimethylphenyl)aminoquinolin-2-yl}tropone was established by single crystal X-ray diffraction.
