Table 1: Intramolecular hydrogen bond energies, EHB, and selected geometrical parameters

related to hydrogen bond strength, all calculated at B3LYP/6-311++G**.

From the theoretical point of view for a β-dicarbonyl, considering the conformations of OH

and R groups, with respect to the plane of the molecule and with respect to each other, several

enol and keto forms ...

The open chain β-dicarbonyl compounds are in the cis-enol and keto forms. Several factors are involved in determination of tautomerization equilibrium position, such as nature of α- and β-substituted groups, polarity of ...

By far less, researches have evidenced the existence of numerous new types of interactions, which may be classified as unconventional hydrogen bonds; such as dihydrogen bonds or blue-shifting hydrogen bonds. One of the ...

تجزیه و تحلیل صورتبندی های سیس- انول مولکول های استیل استون، بنزوئیل استن، تری فلوئورو بنزوئیل استن، 5 و5-دی متیل هگزان-2 و4-دی اُن و1و1و1- تری فلوئورو 5 و5-دی متیل هگزان-2 و4-دی اُن با محاسبات نظریه تابعی چگالی در سطح ...

In the cis-enol forms, because of the spatial shape of the molecule, it is possible for hydrogen atom of the hydroxyl groups to lie at a suitable distance and proper orientation for encountering an intramolecular hydrogen ...

Conformational analyses of all possible cis-enol forms and their molecular structures for benzoylacetone (BA), dibenzoylmethane (DBM) and 1-benzoyl-3,3-dimethane-2-buthanone (BDMB) have been investigated by means of density ...

Using nonequilibrium Green's function formalism combined first-principles density functional theory, we analyze the transport properties of a 4,4-dimethyl-6-(4-nitrophenyl)-2-phenyl-3,5-diaza-bicyclo[3.1.0]hex-2-ene molecular ...