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Synthesis and crystal and molecular structures of new copper and zinc complexes with aza-14-crown-4 ether having di(α-pyridyl)-substituted bispidine subunit
The complexes [Cu(L)(H 2 O)](ClO 4 ) 2 · 2H 2 O ( I ) and [Zn(L)Cl 2 ] · C 2 H 5 OH ( II ), where L is the macrocyclic substituted aza-14-crown-4 ether molecule...
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Supramolecular architecture of crystals of 2-amino-1,1,4,5,6,7-hexafluoroindene-3-carbonitrile and its complex and polymorphic modifications of the complex of 2-amino-1,1,4,5,6,7-hexafluoro-3-trifluoroacetylindene with dioxane
The molecular and crystal structure of 2-amino-1,1,4,5,6,7- hexafluoroindene-3-carbonitrile, its complex, and two polymorphic modifications of the...
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Synthesis of 1-hetaryl-5,6-dihydropyrrolo[2,1-a]isoquinolines from 1-hetarylmethyl-3,4-dihydroisoquinolines and 1,1,1-trifluoro-3-nitrobut-2-ene
1-Hetarylmethyl-3,4-dihydroisoquinolines and their crown-containing derivatives reacted with 1,1,1-trifluoro-3-nitrobut-2-ene upon reflux in...
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Exploring the correlation between the π-electron delocalization and intramolecular hydrogen bond in malonaldehyde derivatives; a quantum chemical study
The resonance-assisted hydrogen bond (RAHB) theory claims that the intramolecular hydrogen bond and π-electron delocalization (π-ED) are...
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OH···O and OH···S intramolecular interactions in simple resonance-assisted hydrogen bond systems: a comparative study of various models
The energy of intramolecular hydrogen bond (IMHB) is a central subject in chemistry and biochemistry. In contrast with the IMHBs, there is no general...
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A comprehensive theoretical study of tautomeric and conformeric preferences, intramolecular hydrogen bonding, and π-electron delocalization in β-selenoaminoacrolein with its thio and oxo analogs
The quantum chemical study of various aspects of β-selenoaminoacrolein, β-thioaminoacrolein, and β-aminoacrolein was performed at various theoretical...
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How to estimate the intramolecular hydrogen-bond energy of complex RAHB systems? A theoretical study
In the present study, new estimations of the intramolecular hydrogen-bond (IMHB) energy in complex RAHB systems were represented. In this regard the...
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The analysis of structural and electronic properties for assessment of intramolecular hydrogen bond (IMHB) interaction: a comprehensive study into the effect of substitution on intramolecular hydrogen bond of 4-nitropyridine-3-thiol in ground and electronic excited state
The hydrogen bond strength, molecular geometry, π-electron delocalization, and physical properties such as dipole moment, chemical potential, and...
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Intramolecular hydrogen bond C-H⋯N in 1,1′-divinyl-2,2′-diimidazolyl according to the data of ab initio calculations and QTAIM analysis
By non-empirical ab initio quantum chemical calculation the spatial structure of 1,1′-divinyl-2,2′-diimidazolyl is determined and the formation of...
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Features of three-centered hydrogen bonding in di(vinylpyrrolyl)pyridine and di(vinylpyridyl)-pyrrole from the ab initio calculation data and QTAIM analysis
Within the calculation at the MP2/6-311++G( d,p ) level and QTAIM analysis the structural investigation of 2,6-bis-[2-(1 H -pyrrole-2-yl)-vinyl]-pyridine...
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The influence of the hydroxy and methoxy functional groups on the energetic and structural properties of naphthaldehyde as evaluated by both experimental and computational methods
This work addresses an energetic and structural study regarding hydroxy and methoxy naphthaldehyde derivatives, based both on experimental and...
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Charge density dependence of solution and gel behaviors of maleic acid-containing polyelectrolytes
Two kinds of polyelectrolytes containing maleic acid component (MA copolymers), i.e., poly(styrene-alt-maleic acid) (PSMA) and poly(vinyl methyl...
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Ring-chain tautomerism of 2-aryl-6-oxohexahydropyrimidine-4-carboxylic acid sodium salts
It was shown by 1 H and 13 C NMR spectroscopy that the 2-aryl-6-oxohexahydropyrimidine-4-carboxylic acid sodium salts existed in D 2 O solution as a...
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Synthesis of some fluorescent benzimidazole derivatives using cobalt(ii) hydroxide as highly efficient catalyst — spectral and physico-chemical studies and ESIPT process
Some fluorescent benzimidazole derivatives have been designed and synthesized using cobalt( ii ) hydroxide as highly efficient catalyst. Synthesized...
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Dimephosphone analogues. 3. Molecular and crystal structure of dimephosphone pyridinoylhydrazones exhibiting antiphthisic activity
Molecular and crystal structures of dimephosphone nicotinoylhydrazone and dimephosphone isonicotinoylhydrazone exhibiting antiphthisic activity are...
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Cyclic hydroxamic acids derived from α-amino acids 2. Regioselective synthesis, crystal structure, and antitumor activity of spiropiperidine-imidazolidine hydroxamic acids based on glycine and dl-alanine
Regioselective cyclocondensation of glycine hydroxamic and dl -alanine hydroxamic acids with 1-methylpiperidin-4-one gave...
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A convenient synthesis and spatial structure of 2-aryl-2-oxo-2-phenylbenzo[e]-1,4,2-oxazaphosphinanes
Phosphorylation of 2-arylideneaminophenol with dichlorophenylphosphine in the presence of triethylamine and subsequent treatment with water led to...
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Effect of methyl groups substitution on the strength of intramolecular hydrogen bonding of naphthazarin: DFT and NBO studies
A density functional theory (DFT) study-based method B3LYP/6-311++G** was carried out to investigate the methyl groups substitution effect on the...
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A quantum chemical study of conformational and tautomeric preferences, intramolecular hydrogen bonding and π-electron delocalization on dinitrosomethane; in gas phase and water solution
HF, B3LYP, and MP2 methods with the standard basis set, 6-311++G(d,p), were employed to study various aspects of dinitrosomethane (DNM). These...
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Structure of NH-benzazoles (1H-benzimidazoles, 1H- and 2H-indazoles, 1H- and 2H-benzotriazoles)
The structure and properties (crystallography, NMR, theoretical calculations) of the three N-unsubstituted benzazoles (1H-benzimidazoles, 1H- and...
