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RISINTRAMOLECULAR HYDROGEN BONDING AND KETO CONTENT IN α-HALO SUBSTITUTED 1,1,1-TRIFLUORO -5,5-DIMETHYL-2,4-HEXANDIONE
Table 1: Intramolecular hydrogen bond energies, EHB, and selected geometrical parameters
related to hydrogen bond strength, all calculated at B3LYP/6-311++G**.
KETO CONTENT AND INTRAMOLECULAR HYDROGEN BOND IN SOME β-DICARBONYLS
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 ...
Tautomerization in the some of α-bromo-β-Diketones
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 ...
The effect of unconventional hydrogen bonding in the stability of keto forms of 2-Bromo-1,3-diphenylpropane-1,3-dione
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 ...
اثر استخلاف CF3 در موقعیت β بر قدرت پیوند هیدروژنی درون مولکولی β- دی کتون ها به کمک نظریه تابعی چگال (DFT)
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 ...
Effect of t-butyl substitutions in β position on the enol-keto equilibrium and intramolecular hydrogen bond strength of β-dicarbonyl: A vibrational spectroscopy and DFT study
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 ...