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Comparative study of NH···O and NH···S intramolecular hydrogen bonds in β-aminoacrolein, β-thioaminoacrolein and their halogenated derivatives by some usual methods
We first use the second-order Møller–Plesset theory to optimize β-aminoacrolein, β-thioaminoacrolein and a set of their halogenated derivatives,...
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Interplay of thermochemistry and Structural Chemistry: the journal (volume 29, 2018, issues 1–2) and the discipline
The contents of issues 1 and 2 of Structural Chemistry from the calendar year 2018 are summarized in the present review. A brief thermochemical...
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Interplay of thermochemistry and Structural Chemistry, the journal (volume 28, 2017, issues 3–4) and the discipline
The contents of issues 3 and 4 of Structural Chemistry from the calendar year 2017 are summarized in the present review. A brief thermochemical...
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Weak hydrogen bonds in adsorption of nonrigid molecules on graphitized thermal carbon black
On the example of aromatic alcohols, amines and thiols, weak hydrogen bonds ОН•••π, NH•••π, SН•••π, CН•••O, CН•••N in the adsorption of nonrigid...
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Natural polyprenylated benzophenone: keto-enol tautomerism from density functional calculations and the AIM theory
The quantum theory of atoms in molecules (QTAIM) and density functional theory (DFT) calculations were employed to investigate the structure and...
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A one-pot synthetic strategy for the construction of chromenoimidazopyridines and chromenopyridopyrimidines containing intramolecular hydrogen bonds
AbstractA simple and efficient one-pot synthesis of chromenoimidazopyridines and chromenopyridopyrimidines containing intramolecular hydrogen bonds via...
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Complexes of arzanol with a Cu2+ ion: a DFT study
Arzanol (C 22 H 26 O 7 ) is a naturally occurring acylphloroglucinol largely responsible for the anti-inflammatory, anti-oxidant, antibiotic and antiviral...
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Analyzing Glycopeptide Isomers by Combining Differential Mobility Spectrometry with Electron- and Collision-Based Tandem Mass Spectrometry
Differential mobility spectrometry (DMS) has been employed to separate isomeric species in several studies. Under the right conditions, factors such...
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A comparative study of two-ring resonance-assisted hydrogen bond systems
Two-ring resonance-assisted hydrogen bond (RAHB) systems can be obtained by merging two cis enol ring of malondialdehyde with different orientations....
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Computational investigation on the intramolecular resonance-inhibited hydrogen bonding: a new type of interaction versus the RAHB model
A new type of intramolecular interaction is introduced by choosing a tautomer of β-aminoacrolein as a model. The term “resonance-inhibited hydrogen...
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Intramolecular hydrogen bond: Can it be part of the basis set of valence internal coordinates in normal mode analysis?
It has been shown earlier[
1 ] that the relaxed force constants (RFCs) could be used as a measure of bond strength only when the bonds form a part of...
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A critical approach toward resonance-assistance in the intramolecular hydrogen bond interaction of 3,5-diiodosalicylic acid: a spectroscopic and computational investigation
The photophysics of a prospective drug molecule, 3,5-diiodosalicylic acid ( 3,5-DISA ), having a wide spectrum of biological and medicinal...
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Synthesis and tuberculostatic activity of podands with a dihydropyrimidine fragment
A method for the preparation of 3-oxobutanoate-containing podands differing in the length of the polyether fragment by acetoacetylation of...
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Synthesis of chiral 1-(imidazol-2-yl)alkanamines using neomenthanethiol as a chiral auxiliary
Diastereomeric N -(imidazol-2-ylmethylidene)neomenthane-3-sulfinamides were obtained from enantiomerically pure neomenthanethiol in three steps. The...
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Spatial structure of 2-(2´-hydroxyphenyl)-4-methylchromanes and some specific features of intramolecular hydrogen bond
The B3LYP/6-311++G(2d,2p) method was used to study spatial structures in the gas phase of 2 S *,4 S *- and 2 S *,4 R *-2-(2´-hydroxyphenyl)-4-methylchromanes...
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Efficient synthesis of chromenopyridines containing intramolecular hydrogen bonds through a sequential three-component reaction
A one-pot sequential reaction of 1,1-bis(methylsulfanyl)-2-nitroethene, diamines, and 3‐formylchromones in EtOH has been developed to afford...
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Quantum chemical study on influence of the substitution effect on the structural and electronic properties and intramolecular hydrogen bonding of 2-nitrophenyl hydrosulfide in ground and electronic excited state
A density functional theory (DFT)-based quantum chemical computational study has been carried out to characterize the intramolecular hydrogen bonding...
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Synthesis and antifungal activity of 3-substituted imidazo[1,2-b][1,2,4,5]tetrazines
A number of new 3-substituted imidazo[1,2- b ][1,2,4,5]tetrazines containing azolyl, aminopyridyl, and alkoxyl substituents was synthesized. These...
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A comprehensive study of the structure, tautomeric properties, and conformational flexibility of 3-Hydroxy-propeneselenal
In the present work, a conformational analysis of 3-Hydroxy-propeneselenal is performed using several computational methods, including HF, DFT...
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A study of intramolecular hydrogen bonds C-H⋯X (X = N, O) within the theory of the electron localization function
Electron localization functions (ELFs) are calculated at the hydrogen bond critical points for a number of molecules having the intramolecular...