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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**....
Density functional theory study of dipicolinic acid intramolecular hydrogen bonding
dicarboxylic acid, it may be a system more favorable to put in evidence the possible association by hydrogen bonding [4].
We believe this versatility of DPA correlate with its ability for intramolecular hydrogen bonding and also its isomers [5]. Thus...
Spectroscopic Studies of intramolecular H bond in the enol form of -diketones. I. Frequencies assignment “Spectrochim
Abstract--The i.r. and Raman spectra of the trans-enol form of some /3-diketones and their
deuterated analogues in a position are examined in the 4000-50cm -~ range and an approximate
assignment is given for ...
Conformational Analysis and Intramolecular Hydrogen Bonding in 4-Butylmino-3-Penten-2-One
According to our calculations, 2 stable conformers were obtained. They were
the same and the difference between them is the location of butyl group above or below the surface of
the molecule. The N…O distance ...
Estimating the intramolecular hydrogen bonds strength in the O-H…O=C systems using experimental 1H NMR results and QTAIM calculations
reported new equation that allow to quantify the energy of the intramolecular hydrogen bond -IMHB- [2]. In this work we obtain based on mentioned equation as EHB-Δδ- =Δδ+-0.4±0.2-, the linear correlation between the energy of intramolecular hydrogen bonds...
Theoretical and spectroscopic studies on molecular structure and hydrogen bonding of 2-trifluoroacetylphenol
The molecular structure, intramolecular hydrogen bonding, and vibrational frequencies of 2-trifluoroacetylphenol (TFAP), were investigated by means of density functional theory (DFT) calculations and NMR, IR, and Raman spectroscopy techniques...
Molecular structure and intramolecular hydrogen bonding in 2-hydroxybenzophenones: A theoretical study
The intramolecular hydrogen bonding (IHB) in a series of 3-, 4- and 5-substituted 2-
hydroxybenzophenone (HBP) is studied using density functional theory calculations. All calculations are performed at the B3LYP level, using 6-311++G** basis...
Application of Hammett equation to intramolecular hydrogen bond strength in para-substituted phenyl ring of trifluorobenzoylacetone and 1-aryl-1,3-diketone malonates
molecules are in excellent agreement with the reported experimental equilibrium constant. In addition, the effect of different substitutions on the intramolecular hydrogen bond strength has been evaluated. The correlation between Hammett para...
Conformation, structure, intramolecular hydrogen bonding,and vibrational assignment of 4,4,4-trifluoro-1-(2-furyl)-1,3-butanedione
evaluated by means of the Becke functional following the density functional theory. It was found that the most stable conformers are those stabilized by the hydrogen bridges. The geometries of the cis-enol conformers engaged in intramolecular hydrogen bond...
Vibrational Assignment of Trifluorobenzoylacetone
Molecular structure and vibrational frequencies of 4,4,4-trifluoro-1-phenyl-1,3-butanedione, known as trifluorobenzoylacetone (TFBA), have
been investigated by means of density functional theory (DFT) calculations. The ...