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Structure and vibrational assignment of the enol form of 3-chloro-pentane-2,4-dione
Abstract Molecular structure of 3-chloro-pentane-2,4-dione (known as α-chloroacetylacetone, ClAA) has been investigated by means of ab initio and Density Functional Theory (DFT) calculations and theExpand
Theoretical study, and infrared and Raman spectra of copper(II) chelated complex with dibenzoylmethane.
It is concluded that, theoretically, the results of charge transfer studies, and experimentally, in-phase symmetric O-Cu-O stretching mode of these complexes are very useful measures for M-L bond strength. Expand
Conformational analysis, intramolecular hydrogen bonding, and vibrational assignment of 4,4-dimethyl-1-phenylpentane-1,3-dione.
The theoretical and experimental results obtained for stable enol forms of DMPD have been compared with each other and also with those of BA and 5,5-dimethylhexane-2,4-dione (DMHD). Expand
The first C(O)NHP(O)-based phosphoric triamide structure with an N‒H···π hydrogen bonding: A combination of X-ray crystallography and theoretical study to evaluate the strength of hydrogen bonds
GRAPHICAL ABSTRACT ABSTRACT The hydrogen bond pattern of N-(4-methoxybenzoyl)-N′,N″-bis(4-methylbenzyl)-phosphoric triamide, C24H28N3O3P, (I), was investigated. In the crystal structure, theExpand
Conformation, molecular structure, and vibrational assignment of bis(2,2,6,6-tetramethylheptane-3,5-dionato)copper(II).
Conformational analysis, molecular structure, relative stability, and complete vibrational assignment of bis(2,2,6,6-tetramethylheptane-3,5-dionato)copper(II), Cu(tmhd)2, were investigated by densityExpand
Structure and vibrational assignment of the enol form 1-chloro-1,1-difluoro-pentane-2,4-dione
Abstract Molecular structure of 1-chloro-1,1-difluoro-pentane-2,4-dione (monochlorodifluoro-acetylacetone, CDFAA) has been investigated by means of ab initio and Density Functional Theory (DFT)Expand
Intramolecular hydrogen bonding and vibrational assignment of 1,1,1-trifluoro-5,5-dimethyl-2,4-hexanedione
Abstract Intramolecular hydrogen bonding (IHB) and vibrational frequencies of 1,1,1-trifluoro-5,5-dimethyl-2,4-hexanedione (TFDMHD) have been investigated by means of density functional theory (DFT)Expand
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 suchExpand
Tautomerism, molecular structure, intramolecular hydrogen bond, and enol-enol equilibrium of para halo substituted 4,4,4-trifluoro-1-phenyl-1,3-butanedione; Experimental and theoretical studies
Abstract Para halo, X = F, Cl, and Br, substitution effect on tautomerism, keto-enol content, molecular structure, intramolecular hydrogen bonding, and enol-enol equilibrium constants ofExpand
Molecular structure, spectroscopic studies, and copperoxygen bond strength of α-methyl and α-ethyl derivatives of copper (II) acetylacetonate; Experimental and theoretical approach
Abstract This paper presents a combined experimental and theoretical study on the Cu O bond strength of copper (II) α-methylacetylacetonate, Cu(3-Meacac) 2 , and copper (II) α-ethylacetylacetonate,Expand