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1.
Sergey I. Vdovenko Igor I. Gerus Natalia V. Lutenko Valery P. Kukhar Jacek Wjcik 《Journal of Molecular Structure》2007,840(1-3):125-132
Spatial structure of six β-substituted enones, with common structure R1O–CR2CH–COCF3, were R1 = C2H5, R2 = H (ETBO); R1 = R2 = CH3 (TMPO); R1 = C2H5, R2 = C6H5 (ETPO); R1 = C2H5, R2 = 4- O2NC6H4 (ETNO); R1 = C2H5, R2 = C(CH3)3 (ETDO) were investigated by 1H and 19F NMR, infrared spectroscopy and AM1 calculations. NMR spectra revealed that enones (MBO), (ETBO) and (TMPO) are exclusively (3E) isomers, whereas in (ETPO), (ETNO) and especially in (ETDO) the percentage of (3Z) isomers is significant and depends on the nature of solvents. Conformational behaviour of studied enones are determined by the rotation around of CC double bond, C–C and C–O single bonds (correspondingly trifluoroacetyl and alkoxy groups), and (EZZ) conformer being the most stable in all cases. IR spectra revealed that with the exception of (ETDO) (EZZ) conformer is most populated in all cases. Bulky substituents like phenyl or tert-butyl group at β-position of enone result in the equilibrium mainly between (EZZ) and (ZZZ) forms, whereas β-hydrogen and β-methyl substituents determine the equilibrium between (EZZ) and (EEZ) or (EZE) conformers. 相似文献
2.
The contribution refers to the temperature dependence of IR-absorption spectra (NH4)2AF6 (A - Si and Ge). It is found that with temperature decreasing, the integrated intensities of the bands corresponding to anion fundamentals, increase, while those of cation, decrease. An explanation is given to the phenomena detected, which is based on variations in the strength of the outer-sphere interaction with the temperature, and subsequent redistribution of electron density. 相似文献
3.
A comparative IR-spectral study of solute-solute hydrogen bond formation in carbon tetrachloride and chloroform solutions of 2-amino-pyridine is reported. The presence of chain-like self-associates is confirmed in contrast to the solid state where the stabilization of the cyclic dimeric structure takes place. This conclusion is suggested on the basis of the NH2 stretching region data obtained by changing the solute concentration as well as by comparing with the corresponding data about melted and solid state 2-aminopyridine and 3-aminopyridine samples. 相似文献
4.
The powder-infrared spectra of different crystalline compounds containing the tetrahedral Cro3- 4, anion have been recorded and analyzed with the aid of the site symmetry rules. In some cases Raman data are also reported. The effect of the different crystalline environments is discussed in detail and comparisons with isostructural phases are also made. A definitive assignment for the internal vibrations of the CrO3- 4, ion is proposed and a new set of force constants has been calculated fron a modified valence force field. 相似文献
5.
Karl Hassler 《Monatshefte für Chemie / Chemical Monthly》1988,119(8-9):863-871
The vibrational spectra of the title compounds are reported and assigned. A local symmetry force field has been developed to simulate the spectra, facilitating the assignment of SiP-, SiSi-, and SiC-vibrations and the recognition of vibrational coupling effects. 相似文献
6.
This work is devoted to the study of and Rb2UO2F4.H2O and Cs2UO2F4. H2O IR-spectra with the aim of obtaining a set of vibration frequencies characterising M2U02F4.H2O complexe elucidating the role and nature of water bonds in the structures of the above-mentioned compounds; and receiving preliminary information on the structure of M2UO2F4.H2O. The investigated compounds were synthesized in accord with our previous paper1. M2UO2D2O and M2UO2F4.HDO were obtained by recrystallizing M2UO2F4.H2O from D2O and HDO respectively 相似文献
7.
A doublet structure of the C=O stretching band in the IR-spectra of 4′-methoxy-, 4′-methyl-and 4′-cyanophenylthiolbenzoate is proved. The solvatochromic effect on the intensities of both components suggests an equilibrium between two conformers with different dihedral angle determined by the plains of the benzene rings. The choice of the studied compounds is influenced by the fact that they are structural fragments of liquid crystals. The characterization of their rotameric preference in solution provides additional information about the influence of the terminal groups on the conformational mobility of the phenylthiolbenzoate skeleton as well as on the polarizability of the molecule. 相似文献
8.
Abstract Earlier, when investigating H-complexes of the RO-H…BR1 type in solutions 1–3 and crystalline state 4, the isotopic shift for frequencies of the stretching vibrations (OH) at substitution of H for D was shown to systematically decrease with increased strength of the H-bond. In strong H-complexes, the (OH) and (OD) bands in the i.r. spectra have a complex structure: depending on the strength of the H-complex in a wide range of frequencies (3000–1000 cm?1), several submaxima caused by a Fermi-resonance interaction of the fundamental tone of (OH) with combinations and overtones in the bending vibrations of R-O-H were observed 1–5. Hence, the frequencies and intensities of the (OH) and (OD) bands in strong H-complexes should be considered as corresponding to the gravity centre (°) and overall intensity (A°) of all the 相似文献
9.
Patricia A.M. Williams Evelina G. Ferrer María J. Correa Enrique J. Baran Eduardo E. Castellano Oscar E. Piro 《Journal of chemical crystallography》2004,34(4):285-290
The crystal structure of the complexes [Zn(sac)2(im)2] (1) and [Zn(sac)2(bzim)2]22Et-OHH2O (2) (sac = saccharinate anion; im = imidazole; bzim = benzimidazole; EtOH = ethanol) was determined by single crystal X-ray diffractometry. Complex 1 crystallizes in the monoclinic P2
1/n space group with a = 9.1585(5), b = 16.4409(6), c = 15.0249(5) Å, = 94.079(1)°, and Z = 4, whereas complex 2 belongs to the triclinic space group P1 with a = 10.8500(2), b = 12.4860(2), c = 13.5640(3) Å, = 115,696(1), = 100.086(1), = 102.169(1)°, and Z = 1. In both complexes, the Zn(II) cations are in a slightly distorted tetrahedral ZnN4 environment, coordinated to two saccharinate anions and to two imidazole (1) and to two benzimidazole (2) molecules. The complexes were also characterized by means of infrared spectroscopy and their thermal behavior investigated by means of thermogravimetric and differential thermal analytical techniques. 相似文献
10.
AbstractThe synthesis of mixed ligand of cobalt (II) with β-diketones (β-dik) (acetylacetone and hexafluoroacetylacetone) and pyrazinamide is proposed. The compounds were investigated by IR- and diffuse reflectance spectroscopies, differential thermal analysis. It is shown that Co (II) β-diketonates (acetylacetone, hexafluoroacetylacetone) mixed ligand complexes with pyrazinamide have a structure corresponding to a distorted octahedron, having D4h symmetry. The complexes are bonded through hydrogen bonds via water molecules. 相似文献