共查询到20条相似文献,搜索用时 15 毫秒
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Jian F Zhao P Guo H Li Y 《Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy》2008,69(2):647-653
The title compound, 1-acetyl-3-(2,4-dichloro-5-fluoro-phenyl)-5-phenyl-pyrazoline, has been synthesized and characterized by elemental analysis, IR, UV-vis and X-ray single crystal diffraction. Density functional (DFT) calculations have been carried out for the title compound by using B3LYP method at 6-31G* basis set. The calculated results show that the predicted geometry can well reproduce the structural parameters. Predicted vibrational frequencies have been assigned and compared with experimental IR spectra and they are supported each other. The theoretical electronic absorption spectra have been calculated by using TD-DFT method. Molecular orbital coefficients analyses suggest that the above electronic transitions are mainly assigned to n-->pi* and pi-->pi* electronic transitions. On the basis of vibrational analyses, the thermodynamic properties of the title compound at different temperatures have been calculated, revealing the correlations between C(p,m)(0),S(m)(0),H(m)(0) and temperatures. 相似文献
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The molecular structure of 2,4-diacetyl-3-(2-chlorophenyl)-5-hydroxy-5-methyl-N-(4-methylphenyl)-1-cyclohexenylamine (Ia) determined by X-ray diffractometry (XRD) is described. Two intramolecular hydrogen bonds: O-H…O=C and N-H…O=C are realized in molecule Ia. 相似文献
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G. D. Krapivin E. B. Usova V. E. Zavodnik V. G. Kul'nevich 《Journal of Structural Chemistry》1992,33(3):463-465
Krasnodarsk Polytechnical Institute. Translated from Zhurnal Strukturnoi Khimii, Vol. 33, No. 3, pp. 149–151, May–June, 1992. 相似文献
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1-(4-Chlorophenyl)-3-(4-methylbenzoyl)thiourea was synthesized and characterized by IR,1H and 13C NMR, mass spectroscopy and the elemental analysis. The crystal structure was confirmed from single crystal X-ray diffraction data. It crystallizes in the monoclinic space group P21/c with unit cell dimensions a=12.038(3), b=6.330(6), c=18.912(5) Å and β=100.32(3)°. There is a strong intramolecular hydrogen bond of the type N?H...O, with distance N1...O1=2.659(3) Å. The structure is composed of dimers related by inversion centers. The dimers are formed by intermolecular interactions of the type N?H...S with N...S separation of 3.440(2) Å. The mass fragmentation pattern has also been discussed. 相似文献
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S. T. Malinovskii V. P. Tashchi M. Z. Krimer A. B. Kamenskii Yu. G. Putsykin 《Russian Chemical Bulletin》1995,44(4):695-698
The synthesis and X-ray structural study of 1-(4-chlorophenyl)-3-(5-methyl-1,3-dioxan-5-yl)-(1,2), (3,4)-diepoxybutane are described.Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 4, pp. 715–718, April, 1995. 相似文献
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A novel bis-heterocyclic compound was synthesized and characterized. The crystal structure of the title compound (C22H20ClN5OS, Mr = 437.94) has been determined by single-crystal X-ray diffraction. The crystal is of triclinic, space group P-1 with a = 8.646 (2), b = 9.148 (3), c = 14.540 (4) Å, α = 94.422 (4), β = 98.500 (4), γ = 102.823 (4)°, V = 1101.8 (5) Å3, Z = 2, F(000) = 312, Dc = 1.320 g/cm3, μ = 0.2900 mm?1, the final R 1 = 0.041000 and wR 2 = 0.1160 for 2675 observed reflections with I > 2σ(I). A total of 5623 reflections were collected, of which 3866 were independent (R int = 0.019000). The fungicidal activity of title compound was determined, the results showed the title compound displayed moderate fungicidal activity against G. zeae Petch, Phytophthora infestans (Mont.) de Bary, Botryosphaeria berengeriana f. sp. piricola (Nose) koganezawa et Sakuma, Fusarium oxysporum f.sp. cucumerinum, and Cercospora arachidicola. 相似文献
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Wulan Zeng Fangfang Jian Huanmei Guo Huaxiang Zhang 《Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy》2010,75(3):1051-1056
3-(1H-benzo[d][1,2,3]triazol-1-yl)-1-(4-ethylphenyl)-1-oxopropan-2-yl-4-ethyl-benzoate (BEOE) has been synthesized and characterized by elemental analysis, IR, UV–vis and fluorescence spectroscopy. Its crystal structure has also been determined by X-ray single crystal diffraction. For the title compound, density functional theory (DFT) calculations of the structure and vibrational frequencies have been performed at B3LYP/6-31G* level of theory. Based on the vibration analysis, thermodynamic properties of the title compound have been calculated. The correlative equations between the thermodynamic properties and temperatures have also been listed. By using TD-DFT method, electron spectra of the title compound have been predicted, which suggests the B3LYP/6-31G* method can approximately simulate the electron spectra for the system presented here. 相似文献
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Usova E. B. Lysenko L. I. Zavodnik V. E. Yablonskaya E. K. Krapivin G. D. 《Russian Chemical Bulletin》2003,52(9):2022-2028
6-Acetyl-3(5)-furylcyclohex-2-enones were prepared by condensation of furan-containing chalcones with acetylacetone. Acetylcyclohex-2-enones were subjected to C-methylation. Studies by IR and 1H NMR spectroscopy demonstrated that the resulting compounds occur predominantly in the enol form both in solutions and in the crystalline state. The molecular structure of 6-acetyl-3-(2-furyl)-5-phenylcyclohex-2-enone was established by X-ray diffraction analysis. 相似文献
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在THF溶液中合成了标题化合物3-氯-4-二苄胺基-5-甲氧基-2(5H)-呋喃酮,并用FT-IR、UV-Vis、1HNMR、13C NMR、MS、元素分析和X-射线衍射等进行了表征。结果表明此化合物属正交晶系,空间群为Pbca,晶胞参数为:a=15.891(16),b=11.126(11),c=19.778(19),α=β=γ=90°,V=3497(6)3,Z=8,Dc=1.306Mg/m3,μ=0.234 mm-1,F(000)=1440。在化合物的分子结构中,两个苯环几乎垂直于呋喃酮平面,且它们与呋喃酮平面的两面角分别为89.38°和88.19°。 相似文献
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三苯基锡-2-(1, 2-亚乙二硫)亚甲基-3-羰基-5-芳基-4-戊烯酸 酯的合成及晶体 结构 总被引:6,自引:0,他引:6
由2-(1,2-亚乙二硫)亚甲基-3-羰基-5-芳基-4-戊烯酸与三苯基氢氧化锡反应,合成了九个标题化合物3。用X射线衍射法测定了3b的晶体结构。该晶体属三斜晶系,空间群P1,a=0.9074(2)nm,b=1.6809(3)nm,c=2.1834(4)nm,α=77.57(3)ⅲ,β=88.04(3)ⅲ,γ=89.47(3)ⅲ,V=3.2503nm^3,Z=2;R=0.0592。由锡氧原子间距离可推测,该晶体中羧酸根作为双齿配体与锡原子形成了分子内五配位结构。 相似文献
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A. P. Kriven’ko É. A. Grigor’eva A. V. Grigor’ev V. V. Sorokin S. F. Solodovnikov 《Journal of Structural Chemistry》2009,50(5):926-929
Arylamination of 2,4-diethoxycarbonyl-5-hydroxy-5-methyl-3-phenylcyclohexanone affords 2,4-diethoxycarbonyl-5-hydroxy-5-methyl-3-phenyl-N-(3-chlorophenyl)-1-cyclohexenylamine.
A distorted semi-chair conformation with psedoequatorial orientation of all substituents except the pseudoaxial OH-group is established based on
the spectral and single crystal XRD data. The presence of an intramolecular N-H...O=C hydrogen bond is noted. 相似文献
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Zhao P Gao X Song J Sun X Zeng Wl 《Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy》2011,79(1):219-225
3-(1H-Benzo[d][1,2,3]triazol-1-yl)-1-oxo-1-m-tolylpropan-2-yl-nicotinate (BOTN) has been synthesized and characterized by elemental analysis, IR, UV-vis and fluorescence spectroscopy. Its crystal structure has also been determined by X-ray single crystal diffraction. For BOTN, density functional theory (DFT) calculations of the structure and vibrational frequencies have been performed at B3LYP/6-311G** level. The comparisons between the experimental vibrational frequencies and the predicted data show that B3LYP/6-311G** method can simulate the IR of BOTN on the whole. Based on the vibration analysis, thermodynamic properties of BOTN have been calculated. The correlative equations between the thermodynamic properties and the temperatures have also been listed. The experimental UV-vis spectra present two peaks and theoretical UV-vis spectra obtained by TD-DFT method exhibit three peaks. The comparison between them suggests that the B3LYP/6-311G** method can only approximately simulate the UV-vis spectra of BOTN. The fluorescence determination reveals two emission bands at 423 and 489 nm, respectively. 相似文献
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Nasakin O. E. Kazantseva M. I. Varkentin L. I. Gein V. L. 《Russian Journal of General Chemistry》2018,88(6):1270-1272
Russian Journal of General Chemistry - 1-[2-(1H-indol-3-yl)ethyl]-4-acetyl-3-hydroxy-5-phenyl-1H-pyrrole-2(5H)-ones were synthesized by the short heating of a mixture of tryptamine, aromatic... 相似文献
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N. N. Chipanina Z. V. Stepanova G. A. Gavrilova L. N. Sobenina A. I. Mikhaleva 《Russian Chemical Bulletin》2000,49(11):1914-1916
5-Phenyl-2-(1-phenyl-2-trichloroacetylethenyl)pyrrole was synthesized by the reaction of 2-phenylpyrrole with 1-phenyl-2-trichloroacetylacetylene
on silicon oxide. The structure of an intramolecular proton-transfer H-complex was assigned to the title compound based on
analysis of its IR spectra in solutions in the temperature range of 165–298 K.
Published inIzvestiya Akademii Nauk, Seriya Khimicheskaya, No. 11, pp. 1945–1947, November, 2000. 相似文献
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Nivedita Rathnakar Desai Krishnaswamy Gurunathan Parameshwar Adimule Suchetan Aruna Kumar Doyjide Basappa Shivalingegowda Naveen Neratur Krishnappagowda Lokanath Swamy Sreenivasa 《Research on Chemical Intermediates》2017,43(11):6131-6154
The present work reports the synthesis of novel 2-(4-(4-substitutedphenylsulfonyl) piperazin-1-yl) quinolone-3-carbaldehyde derivatives, namely, 2-(4-tosylpiperazin-1-yl)quinoline-3-carbaldehyde (4a), 2-(4-(4-nitrophenylsulfonyl)piperazin-1-yl)quinoline-3-carbaldehyde (4b) and 2-(4-(4-tert-butylphenylsulfonyl) piperazin-1-yl)quinoline-3-carbaldehyde (4c). These compounds have been characterized by FT-IR, 1H-NMR, 13C-NMR and LCMS. Further, the structures of compounds 4b and 4c have been elucidated by single crystal X-ray diffraction studies. The asymmetric unit of 4b contains two molecules (A and B) and that of 4c contains one. The piperazine ring in both the molecules 4b and 4c has chair conformation and the aldehyde group is twisted with respect to the quinoline group, respectively, by 13.3 (3)°, 18.2 (3)° and 11.2 (3)° in Molecule A & B of 4b and 4c due to the bulky piperazinyl group present in the ortho position. The crystal structures of both features interactions of the type C-H…O, C-H…πaryl and πaryl… πaryl, leading to a three-dimensional (3D) supramolecular architecture in 4b and a one-dimensional (1D) architecture in 4c. The various intermolecular interactions exhibited in 4b and 4c are well supported by Hirshfeld surface and fingerprint plots analysis. Further, the three compounds were evaluated for their in-silico antimicrobial activity. In-silico molecular docking studies were carried out in order to know the binding modes of the synthesized compounds with DNA Gyrase A and N-myristoyltranferase as target proteins for antibacterial and antifungal docking studies, respectively. 相似文献
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S. G. Krivokolysko V. D. Dyachenko A. N. Chernega V. P. Litvinov 《Russian Chemical Bulletin》2000,49(4):736-739
Condensation of 4-chlorobenzaldehyde with cyanothioacetamide and dimedone in the presence of piperidine afforded piperidinium
3-(4-chlorophenyl)-2-cyano-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-enyl)thiopropionimidate. This salt was studied by X-ray
diffraction analysis and used in the synthesis of the previously unknown partially hydrogenated 2-alkylthioquinolin-2-ones.
Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 4, pp. 733–737, April, 2000. 相似文献