Correlation Between Parameters Related to Intramolecular Hydrogen Bond Strength and Hammett Constant in Para Substituted Benzoylacetone (A Theoretical and Experimental Study)
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چکیده
منابع مشابه
Theoretical study on the intramolecular hydrogen bond in chloro-substituted N,N-dimethylaminomethylphenols. I. Structural effects
Ab initio and density functional calculations are applied to study the influence of an increasing number of chlorine substituents on the properties of the intramolecular hydrogen bond in substituted Mannich bases. It is shown, that not only the acidity of the proton donor, which depends on the number of chlorine atoms at the aromatic ring, but also steric interactions modify the geometry of the...
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Molecular structure, isomerism, conformational stability and intramolecular hydrogen bonding (IHB) of cis-enol forms of 1-(n-pyridyl)butane-1,3-diones (nPBD) (n = 2, 3, or 4) have been investigated by means of density functional theory (DFT) calculations. Energy differences for all possible nPBD cis-enol forms of isomers with respect to the most stable form of the correspondin...
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In the present work, the substituent effect on the strength of H-bonds in the guanine – cytosine base pair was studied when the substituents are connected to the guanine base through a phenyl ring. In this study, guanine was substituted in the H8 and H9 positions by electron donating (ED) and electron withdrawing (EW) groups mediated by a phenyl ring in the gas phase. The calculations were perf...
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ژورنال
عنوان ژورنال: Oriental Journal of Chemistry
سال: 2017
ISSN: 0970-020X,2231-5039
DOI: 10.13005/ojc/330555