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Does aromaticity account for an enhanced thermodynamic stability? The case of monosubstituted azaborines and the stereoelectronic chameleonism of the NH2 group
(Royal Society of Chemistry, 2019)
This work was initiated by the increasing interest in BN/CC isosterism and by the long-lasting interest in the concepts of aromaticity and substituent effects. We have theoretically examined the aromaticity and stability ...
Mono BN-substituted analogues of naphthalene: a theoretical analysis of the effect of BN position on stability, aromaticity and frontier orbital energies
(Royal Soc Chemistry, Cambridge, 2018)
All isomeric BN isosteres of naphthalene have been studied theoretically, at the B3LYP/6-311+G(d,p) level, in order to investigate the effect of the BN position in a molecule on relative stability, aromaticity and frontier ...
The effect of two types of dibenzoannulation of pentalene on molecular energies and magnetically induced currents
(Royal Society of Chemistry, 2019)
The effect of two types of dibenzo-fusion of pentalene in the singlet and triplet states on its molecular energies and magnetically induced ring currents was examined via density functional calculations. The isomerization ...
Revival of Hückel Aromatic (Poly)benzenoid Subunits in Triplet State Polycyclic Aromatic Hydrocarbons by Silicon Substitution
(Wiley, 2022)
By employing density functional theory (DFT) calculations we show that mono- and disilicon substitution in polycyclic aromatic hydrocarbons, having two to four benzene units, quenches their triplet state antiaromaticity ...
Solubility-pH profile of desipramine hydrochloride in saline phosphate buffer: Enhanced solubility due to drug-buffer aggregates
(Elsevier, 2019)
Although solubility-pH data for desipramine hydrochloride (DsHCl) have been reported previously, the aim of the present study was to critically examine the aqueous solubility-pH behavior of DsHCl in buffer-free and buffered ...
Substituent effects on cyclic electron delocalization in symmetric B- and N- trisubstituted borazine derivatives
(Royal Soc Chemistry, Cambridge, 2013)
Aromaticity is an important concept in chemistry, useful to rationalize structure, physical properties and chemical behaviour of molecules. Aromaticity of an inorganic relative of benzene, borazine, has been the topic of ...
Aromaticity of Diazaborines and Their Protonated Forms
(Amer Chemical Soc, Washington, 2016)
Substitution of a CH group in benzene with nitrogen has a little effect on its aromaticity (Wang et al, Org. Lett. 2010, 12, 4824). How does the same type of substitution affect aromatic character of the three isomeric ...
Magnetic Anisotropy of the C-C Single Bond
(Wiley-V C H Verlag Gmbh, Weinheim, 2013)
Anisotropic effects are broadly used in NMR spectroscopy for structure elucidation. With the development of computational methods it has become possible to quantify the effects and obtain further insight into their origin. ...
H-1 NMR Chemical Shifts of Cyclopropane and Cyclobutane: A Theoretical Study
(Amer Chemical Soc, Washington, 2013)
This study was undertaken in order to rationalize the peculiar H-1 NMR chemical shifts of cyclopropane (delta 0.22) and cyclobutane (delta 1.98) which are shifted upfield and downfield with respect to larger cycloalkanes ...
Clofazimine acid-base solubilization: influence of small organic acids’ concentration
(International Association of Physical Chemists, 2023)
Methods for drug solubilization have become important part of modern drug discovery and
development due to increasing number of extremely insoluble drugs and drug candidates.
One of such methods is acid-base ...