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RISTautomerization and intramolecular hydrogen bond strength of 1-(4- Chlorophenyl)-4,4,4-trifluorobutane-1,3-dione by quantum calculations and experimental spectroscopy
Two stable cis-enol forms can be drawn for p-Cl-TFBA and TFBA,
the structure and their relative stabilities, calculated at B3LYP/6-311++G** level of theory, are
show in Fig.1. The relative stabilities for the ...
The effect of different Substitutions on the equilibrium constant of 1-Phenyl-1,3- butanedione
The structures of the stable cis-enol forms of BA and p-X-BA, X=F,Cl,CH3,OCH3 and their
relative stabilities (calculated at the B3LYP/6-311++G**) are shown in Fig. 1. According to
this Figure, the energy ...
The Cu-O strength of Copper (II) X-benzoylacetonate, X=Cland F; by DFT calculations
The metal complexes of β-diketons have been used as heterogeneous catalysts. In this work we studied the effect of Cl and F atoms in the para positionof benzoylacetone,as ligand,on theCu-O strength of the titled molecules, ...
A first-principles study of aryloxyanthraquinone-based optical molecular switch
We study the transport properties of 4-((9,10-dioxo-9,10-dihydroanthracen-1-yl)oxy) benzaldehyde
molecular optical switch by the first-principles calculations. Our molecule can reversibly switch between
trans ...
تاتومری و قدرت پیوند هیدروژنی درون مولکولی پارا کلر بنزوئیل استون بوسیله محاسبات کوانتومی - و نتایج طیف سنجی
تجزیه و تحلیل ساختار و پایداریهای نسبی برای صورتبندیهای پایدار سیس انول در مولکولهای بنزوئیل استون و کلر بنزوئیل استون توسط نظریه تابعی چگالی (DFT) ، و در سطح B3LYP/6-311++G** انجام شد. در این مولکولها، تنها دو فرم سیس ...
Conventional and Unconventional Intramolecular Hydrogen Bonding in some Beta-diketones
This study presents our view of unconventional and conventional intramolecular hydrogen bonds (HBs) for some beta-diketones
theoretically and experimentally. According to our results, the groups such as phenyl and ...
Correlation Between Parameters Related to Intramolecular Hydrogen Bond Strength and Hammett Constant in Para Substituted Benzoylacetone (A Theoretical and Experimental Study)
Conformational stability, equilibrium constant between two stable cis-enol forms, and
intramolecular hydrogen bonding (IHB) of benzoylacetone (BA) and p-substituted benzoylacetone
(X-BA), where X=NO2, OCH3, ...
مطالعه نظری و تجربی تاتومری مشتقات هالوژنه پارا تری فلوئوروبنزوئیل استون به کمک نظریه تابعی - چگالی و طیف سنجی ارتعاشی
تجزیه و تحلیل ساختار مولکولی و پایداریهای نسبی برای صورتبندیهای پایدار سیس انول در مولکولهای تری فلوئوروبنزوئیل استون و -مشتقات هالوژنه توسط نظریه تابعی چگالی (DFT) و در سطح B3LYP/6-311++G** انجام شد. در این مولکولها، تنها ...
Intramolecular hydrogen bond strength in three stable conformers of 2-(((1-phenylethyl) imino) methyl)phenol and itshalogen substitutions, as a Schiff base with chiral carbon; A theoretical study
The molecular structure and intramolecular hydrogen bond strength of 2-(((1-phenylethyl)imino)methyl)phenol, as a
Schiff base with a chiral atom, has been studied by calculation methods, at B3LYP/6-311++G** level ...
Tautomeric Equilibria Studies by UV-Vis Spectroscopy in β-diketones
In general, β-dicarbonyl compounds may exist in several tautomeric forms. It is well known that the cis-enol form of β-diketones is characterized by a strong intramolecular hydrogen bond. Benzoylacetone (BA) and ...