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RISSynthesis, Structure and vibrational assignment of b is(4-aminopent-3-en-2-onato) copper(II)
copper(II) complexes present some unique properties in copolymerization of olefiris with functional monomers[l-3]. β-Ketoamin complexes of copper(II) are catalysts based on N,O-chelate ligands that are important[4] because ...
Structure, isomerism, and vibrational assignment of aluminumtrifluoroacetylacetonate. An experimental and theoretical study
An interpretation of the experimental IR and Raman spectra of Aluminum (III) trifluoroacetylacetonate
(Al(TFAA)3) complex, which were synthesized by us, is first reported here. The charge distribution, isomerism, ...
NORMAL COORDINATE ANALYSIS AND VIBRATIONAL ASSIGNMENTS FOR PYRIDINE AND ITS DEUTERATED DERIVATIVES
Pyridine and its derivative compounds have been extensively studied from the spectroscopic point of view, mainly due to its presence in many chemicals of high interest in a variety of biomedical and industrial fields. The ...
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 ...
Vibrational assignment and structure of trinuclear oxo-centered of basic formate iron(III) and chromium(III) complexes: A density functional theory study
[Fe3O(OOCH)6(H2O)3]OOCH،HCOOH, and [Cr3O(OOCH)6(H2O)3]OOCH.2.5HNO3 were synthesized and the molecular structure and vibrational assignments of their cations were investigated by means of density functional theory (DFT) calculations. The harmonic...
Conformation, structure, intramolecular hydrogen bonding,and vibrational assignment of 4,4,4-trifluoro-1-(2-furyl)-1,3-butanedione
All the theoretical enol and keto conformations of 4,4,4-trifluoro-1-(2-furyl)-1,3-butanedione, known as furoyltrifluoroacetone (FTFA), have been investigated at the ab initio level using the 6-31G** basis set. The correlation ...
Vibrational assignment of dibenzoylmethane. A density functional theoretical study
Molecular structure and vibrational frequencies of 1,3-diphenyl-1,3-propanedione, known as dibenzoylmethane (DBM), have been investigated by means of density functional theory (DFT) calculations. The results were compared ...
Conformation analysis, tautomerism, and vibrational assignment of 1- amino-2-keto-6-cyclohexene
Theoretically, 1-amino-2-keto, 6-cyclohexene (AKC) is capable to form 18 tautomers. This compound is prepared from amination of 1,2-hexanedione. The study of AKC is useful for understanding the nature of intramolecular ...
Conformation and vibrational spectra and assignment of 2-thenoyltrifluoroacetone
in the solvent media. The harmonic vibrational frequencies were calculated at the B3LYP level using 6-31G** and 6-311G** basis sets. A complete vibrational assignment has been clearly provided for the experimental IR and Raman spectra of TTFA and its deuterated...
Vibrational assignment of calcium acetylacetonate
The geometry of calcium acetylacetonate, Ca(acac)2, has been optimized at the B3LYP level, using 6-311G* and 6-311++G** basis sets. The vibrational frequencies and potential energy distribution (PED) of the internal ...