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RISConformational analysis and intramolecular hydrogen bond strength of methyl 3-aminocrotonate
β-Enaminones have been widely studied because they can be found in biological systems such as
proteins [1]. Additionally, they are applied as psychoactive drugs [2]. These compounds,
theoretically, are capable ...
Structure of bis(3-amino-1-phenyl-2-buten-1-onato) copper(II) and prediction of its formation constant
Introduction
-Enaminones are versatile synthetic intermediates and have been extensively used for the preparation of a variety of heterocyclic systems [1,2]. Therefore, their transition metal complexes can act ...
Synthesis, structure, UV-visible spectrum, and formation constant of bis (3-amino-1-phenyl-2-buten-1-onato)copper (II) and comparison with bis (4-aminopent-3-en-2-onato) copper (II
Recently, there have been many reports on the late transition metal complexes as catalysts for olefin homo- and copolymerization [1-3]. Bao et al. [4] have been investigated on a series of copper (II) complexes of β-ketoamine ...
Metal-Ligand Bond Vibrations In Alkaline Earth Metal Acetylacetonates
The infrared and Raman spectra of alkaline earth metal acetylacetonates were recorded. The absorption bands below 900
cm-1 were assigned in terms of the calculated fundamentals. Density functional theory (DFT) ...
The effect of phenyl substitutions on the structure and metal- ligand bond strength of copper acetylacetonate. A DFT study.
The calculated bond lengths of Cu-O and O…O are shorter in Cu(DBM)2 than the corresponding ones in Cu(AA)2 and Cu(BA)2. The Cu-O symmetric stretching frequency is higher in Cu(DBM)2 than Cu(AA)2 and Cu(BA)2. Therefore, the ...
Conformational analysis, structure and vibrational assignment of hexafluoroacetone. A density functional theory study
Hexafluoroacetone, HFA, has been used as a stabilizer for peptide structures, as protecting and activating reagent, and as a structure modifier in proteins.
The vibrational spectra of HFA have been the subject of ...
Prediction of Excess Thermodynamic Functions and Activity Coefficients of Some Polymeric Liquid Mixtures Using a Simple Equation of State
In this work, we have calculated excess thermodynamic properties such as excess molar Gibbs free energy, excess molar enthalpy, excess molar entropy, excess molar internal energy, and excess molar Helmholtz free energy of ...
Conformational stability, molecular structure, intramolecular hydrogen bonding, and vibrational spectra of 5,5-dimethylhexane-2,4-dione
Complete conformational analyses of all possible keto and enol forms, molecular structure, intramolecular hydrogen bonding (IHB), and vibrational frequencies of 5,5-dimethyl hexane-2,4-dione (DMHD, also known as acetylpinacolin ...