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?. Albayrak B. Kosar M. Odabasoglu O. Buyukgungor 《Journal of the Iranian Chemical Society》2011,8(3):674-686
The (E)-2-ethoxy-6-[(4-fluorophenylimino)methyl]phenol compound was synthesized and characterized by X-ray Diffraction, IR and Electronic spectroscopy. X-Ray and IR results showed that the title compound preferred the enol form in solid state. UV-Vis absorption spectra of the title compound were recorded in different solvents. The results showed that the molecule existed only in enol form even in the solvent media. Electronic structure and spectroscopic properties of the title compound were investigated from calculative point of view. The gas phase geometry optimization was obtained based on X-ray geometry by DFT method with B3LYP applying 6-311G(d,p) basis set. Geometry optimizations in the solvent media were obtained with the same level of theory by the polarizable continuum model (PCM). TD-DFT calculations starting from the optimized geometry were made in both gas and solution phase to measure the excitation energies of enol and keto tautomers. Vibrational frequency and natural bond orbital analysis (NBO) were performed and the thermodynamic properties of the title compound were obtained at the optimized geometry with the same level of theory. 相似文献
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Kosar B Albayrak C 《Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy》2011,78(1):160-167
In this work the electronic structure of (E)-4-methoxy-2-[(p-tolylimino)methyl]phenol has been characterized by the B3LYP/6-31G(d) level by using density functional theory. The experimental infrared and electronic absorption spectra have been obtained and compared with the theoretically obtained ones. Molecular electrostatic potential map has been evaluated; natural bond orbital and frontier molecular orbitals analysis have been performed from the optimized geometry. The energetic behavior of the title compound has been examined in solvent media using polarizable continuum model. The non-linear optical properties have been computed with the same level of theory. In addition, the changes of thermodynamic properties have been obtained in the range of 100-500 K. 相似文献
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研究了以2-羟基-4-甲氧基苯甲醛和2-氨基-6-甲基吡啶为原料合成新型席夫碱化合物5-甲氧基-2-[(E)-(6-甲基吡啶-2-亚氨基)甲基]苯酚的方法。当2-羟基-4-甲氧基苯甲醛与2-氨基-6-甲基吡啶摩尔比为1∶1.6,反应时间为6 h,反应温度为75℃时,反应产率最高。采用元素分析、UV-Vis、IR、1H NMR、X-射线单晶衍射等方法进行结构表征。该化合物为单斜晶系,空间群P21/c,a=1.1886(3)nm,b=0.65948(16)nm,c=1.6897(4)nm,β=108.505(3)°,V=1.2560(5)nm3,Dc=1.281 g·cm-3,Z=4,F(000)=512,μ=0.087 mm-1,R1=0.0477,wR2=0.1342。通过π···π堆积和分子内氢键O2-H2···N1、C8-H8A···N2形成较稳定的晶体结构,并具有蓝色荧光。 相似文献
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The title compound(E)-2-(4-tert-butyl-5-(4-methoxybenzyl)thiazol-2-ylimino)me-thylphenol was synthesized by the reaction of 5-(4-methoxybenzyl)-4-tert-butylthiazol-2-amine with salicylaldehyde=and its crystal structure was determined by single-crystal X-ray diffraction.The crystal belongs to the monoclinic system=space group P21/c with a=5.9362(8)=b=11.5070(15)=c=29.460(4)=β=97.326(3)°=V=1995.9(5)3=Z=4=F(000)=808=C22H24N2O2S=Mr=380.49=Dc=1.266 g/cm3=S=1.031=μ=0.181 mm--1=the final R=0.0474 and wR=0.1441 for 4327 observed reflections(I > 2σ(I)).Intramolecular O-H…N hydrogen bond is observed in the crystal.The preliminary bioassay showed that the title compound exhibits 95% inhibition rate against Rhizoctonia solani at the test concentration of 500 mg/L. 相似文献
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《Journal of Coordination Chemistry》2012,65(4):599-615
Reaction of equimolar trans-[Re(NPh)(PPh3)2Cl3] with H2L, a 1?:?1 Schiff-base condensate of salicylaldehyde and ethanolamine, in chloroform gives trans-[Re(NPh)(HL)(PPh3)Cl2] (1a) in good yield. 1a has been characterized by C, H, and N microanalyses, FTIR and UV–vis spectra. The X-ray crystal structure of 1a reveals that it is an octahedral trans-Cl,Cl phenylimidorhenium(V) complex. The rhenium center has an ‘N2OCl2P’ coordination sphere. 1a crystallizes in the monoclinic space group P21/c with a = 11.2391(5), b = 16.4848(7), c = 16.3761(8) Å, V = 3034.0(2) Å3 and Z = 4. The electrochemical aspects of 1a have been studied. Electrochemical studies of 1a in dichloromethane show a quasi-reversible Re(V) to Re(VI) oxidation at 1.128 V versus Ag/AgCl. This redox potential reasonably matches the calculated redox potential, 1.186 V versus Ag/AgCl. Geometry optimization of the trans-Cl,Cl 1a vis-à-vis its cis analog, cis-Cl,Cl 1b, have been performed at the level of density functional theory (DFT). It is revealed that 1a is more stable than 1b by 21.6 kcal per mole of energy in the gas phase. 相似文献
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The oxidative polycondensation of 4-[(pyridin-3-ylimino)methyl]phenol (4-PIMP) with O2, H2O2, and NaOCl was studied in an aqueous alkaline medium between 50°C and 90°C. Oligo-4-[(pyridin-3-ylimino)methyl]phenol (O-4-PIMP)
prepared was characterized by 1H-NMR, 13C-NMR, FT-IR, UV-VIS, size-exclusion chromatography, and elemental and thermal analyses techniques. At the optimum reaction
conditions, the yield of O-4-PIMP was 18.9%, 39.4%, and 46.8% using H2O2, O2, and NaOCl oxidant, respectively. According to the TG analysis, the initial degradation temperature of O-4-PIMP was 218°C,
which was by 50°C higher than that of 4-PIMP. Thermal analyses of 4-PIMP and O-4-PIMP were carried out in N2 atmosphere at 15–1000°C. The highest occupied molecular orbital, the lowest unoccupied molecular orbital, and electrochemical
energy gaps of 4-PIMP and O-4-PIMP were determined from the onset potentials for n-doping and p-doping, respectively. Also, optical band gaps of 4-PIMP and O-4-PIMP were determined according to UV-VIS measurements. 相似文献
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WANG Feng-Wu ② WEI Yi-Jun ZHU Qi-Yong 《结构化学》2006,25(10):1179-1182
1 INTRODUCTION Schiff base ligands have played an important role in the development of coordination chemistry as they readily form stable complexes with most metal ions[1~4]. These complexes are very interesting in many fields, such as catalysis and enzymatic reac- tions[5, 6], magnetism and molecular architectures[7~9]. The complexes derived from the similar tridentate Schiff base ligand 2-[(2-dimethylaminoethylimino)- methyl]phenol[10, 11] and its derivatives[12~14] have been widely … 相似文献
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An efficient method has been developed for the synthesis of 2-[3(5)-aryl(methyl)pyrazol-4-yl]-1H-benzimidazoles by cyclocondensation
of 2-acylmethyl-1H-benzimidazoles benzoylhydrazones with DMF dimethylacetal. The tautomerism of the compounds obtained via
migrations of a proton between the pyrazole nitrogen atoms has been studied by 1H NMR. The more stable tautomers have electron acceptor aryl substituents placed at position 3 of the pyrazole ring and electron
donor aryl substituents or a methyl at position 5.
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Translated from Khimiya Geterotsiklicheskikh Soedinenii, No. 9, pp. 1370–1377, September, 2006. 相似文献
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A practical and improved synthesis of (3S,5S)-3-[(tert-butyloxycarbonyl)methyl]-5-[(methanesulfonyloxy)methyl]-2-pyrrolidinone (1) is described. The key transformations involve a highly efficient reaction sequence consisting of ethoxycarbonylation, alkylation, hydrolysis, and decarboxylation to produce compound 10. The process described herein is practical, robust, and cost-effective, and it has been successfully implemented in a pilot plant to produce a multikilogram quantity of mesylate 1. 相似文献
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Albayrak C Odabaşoğlu M Ozek A Büyükgüngör O 《Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy》2012,85(1):85-91
In this study, the molecular structure and spectroscopic properties of the title compound were characterized by X-ray diffraction, FT-IR and UV-vis spectroscopies. These properties were also investigated using DFT method. The most convenient conformation of title compound was firstly determined. The geometry optimizations in gas phase and solvent media were performed by DFT methods with B3LYP adding 6-31G(d) basis set. The differences between crystal and computational structures are due to crystal packing in which hydrogen bonds play an important role. UV-vis spectra were recorded in different organic solvents. The results show that title compound exists in both keto and enol forms in DMSO, EtOH but it tends to shift towards enol form in benzene. The polar solvents facilitate the proton transfer by decreasing the activation energy needed for Transition State. The formation of both keto and enol forms in DMSO and EtOH is due to decrease in the activation energy. TD-DFT calculations starting from optimized geometry were carried out in both gas and solution phases to calculate excitation energies of the title compound. The non-linear optical properties were computed at the theory level and the title compound showed a good second order non-linear optical property. In addition, thermodynamic properties were obtained in the range of 100-500K. 相似文献
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Three new centrosymmetric trinuclear nickel(II) and manganese(II) complexes, Ni[Ni(CH(3)COO)(CPA)](2) (1), Ni[Ni(CH(3)COO)(BPA)](2) (2), Mn[Mn(CH(3)COO)(BPA)](2) (3), where H(2)CPA = N,N'-bis(5-chlorosalicylidene)-1,3-propanediamine, H(2)BPA = N,N'-bis(5-bromosalicylidene)-1,3-propanediamine, and two new centrosymmetric dinuclear zinc(II) complexes, [Zn(2)(CMP)(2)] (4) and [Zn(2)(BMP)(2)] (5), where H(2)CMP = 4-chloro-2-{[3-(5-chloro-2-hydroxybenzyl)aminopropylimino]methyl}phenol, and H(2)BMP = 4-bromo-2-{[3-(5-bromo-2-hydroxybenzyl)aminopropylimino]methyl}phenol, have been prepared from the Schiff bases derived from 5-halido-substituted salicylaldehydes with N-hexylpropane-1,3-diamine under solvothermal conditions. The complexes have been characterised by elemental analysis, IR spectroscopy and single-crystal X-ray diffraction studies. The complexes 1, 2, and 3 crystallise in the monoclinic space group P2(1)/c with cell dimensions a = 9.347(1), b = 11.507(2), c = 18.539(2) ?, β = 93.774(2)°, Z = 2 (for 1), a = 9.111(4), b = 12.089(6), c = 18.724(8) ?, β = 92.117(7)°, Z = 2 (for 2), and a = 11.328(2), b = 22.468(5), c = 8.270(2) ?, β = 93.74(3)°, Z = 2 (for 3), while complexes 4 and 5 crystallise in the triclinic space group P1, with cell dimensions a = 7.483(1), b = 9.990(2), c = 12.155(2) ?, α = 75.27(3), β = 85.00(3), γ = 73.82(3)°, Z = 1 (for 4), and a = 7.008(1), b = 10.081(2), c = 13.095(3) ?, α = 100.62(3), β = 95.51(3), γ = 104.03(3)°, Z = 1 (for 5). It is interesting that the mono-Schiff bases 4-chloro-2-[(3-cyclohexylaminopropylimino)methyl]phenol (HCCP) and 4-bromo-2-[(3-cyclohexylaminopropylimino)methyl]phenol (HBCP) used to prepare the nickel(II) and manganese(II) complexes were transferred to bis-Schiff bases H(2)CPA and H(2)BPA in the complexes 1, 2, and 3, while the mono-Schiff bases HCCP and HBCP used to prepare the zinc(II) complexes were transferred to novel ligands H(2)CMP and H(2)BMP, bearing the unexpected, newly formed carbon-nitrogen single bond. 相似文献
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Zhe Hong 《Transition Metal Chemistry》2008,33(6):797-802
A pair of structurally similar thiocyanato-bridged dinuclear Cu(II) complexes derived from the Schiff bases 2,4-dibromo-6-[(2-diethylaminoethylimino)methyl]phenol
and 4-nitro-2-[(2-ethylaminoethylimino)methyl]phenol has been prepared and characterized by physico-chemical and spectroscopic
methods. Each Cu atom is five-coordinate in a square-pyramidal geometry, with one O and two N atoms of one Schiff base ligand
and one N atom of a bridging thiocyanate ligand defining the basal plane, and with one terminal S atom of another bridging
thiocyanate ligand occupying the apical position. Antimicrobial activities of the Schiff bases and the two complexes have
been tested.
Electronic supplementary material The online version of this article (doi:) contains supplementary material, which is available to authorized users. 相似文献
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本文利用2-氨基吡啶与4-二乙胺基水杨醛反应合成了5-二乙胺基-2-(吡啶-2’-亚氨甲基)苯酚(探针L),对其结构进行了表征。在DMSO/Tris(6:4, v/v, pH =7.4)溶液中,探针L高选择性荧光“关-开”识别Zn2+,在365 nm紫外灯照射下,由无荧光变成蓝色荧光。实验表明,探针L与Zn2+的结合比为1:1,结合常数为2.6×103 L. mol-1,检测限为 9.39×10-7mol/L,pH适用范围为7-11,并可检测水样中的Zn2+。 相似文献
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The synthesis and stereochemical aspects of the aldol products, 5-methyl-3-(substituted phenyl)-5-[(substituted phenyl) hydroxy methyl]-2-thiooxazolidin-4-ones, are discussed. 相似文献