Molecular dynamics study of ethanolamine as a pure liquid and in aqueous solution

Molecular dynamics simulations have been carried out for ethanolamine as a pure liquid and in aqueous solution at 298 and 333 K. The ethanolamine force field has been parametrized to reproduce intramolecular energies from quantum mechanical calculations and experimentally determined properties of the liquid. The results are presented for conformer distributions, density, enthalpy of vaporization, self-diffusion constant, dielectric constant, and radial distribution functions. The results strongly suggest that the main (O-C-C-N) dihedral tends to stay in its gauche conformers in solution and that the ethanolamine molecules populate conformers with a significant degree of intramolecular hydrogen bonding. This result is also supported by results from a continuum solvation model. Simulation of a 10 mol % aqueous ethanolamine system suggests that ethanolamine is preferentially solvated to by water molecules. The results suggest that ethanolamine dimer formation in aqueous solution is very limited. Simulations were also carried out for CO2 in an aqueous ethanolamine system. The results suggest that CO2 has a comparable level of attraction to ethanolamine and water. The degree of interaction between CO2 and the amine and alcohol functionalities in ethanolamine also appear to be of comparable strength.     

尿素/乙醇胺复配增塑聚乙烯醇性能的研究

采用尿素/乙醇胺为复合增塑剂,利用流延法制备了增塑改性的PVA膜.通过FTIR法研究了尿素/乙醇胺复合体系与PVA的相互作用,采用XRD、DSC考察了增塑改性PVA膜的结晶性能和热性能.研究结果表明,乙醇胺作为尿素的良溶剂,能有效抑制尿素从PVA基体中析出.由尿素、乙醇胺组成的复合增塑剂能破坏PVA分子中的氢键作用、降低PVA的结晶度和熔点,对PVA的增塑作用显著.增塑改性后的PVA膜在水中的溶胀率(DS)下降,溶失率(S)增加.力学性能测试表明增塑改性后的PVA膜拉伸强度(TS)降低,断裂伸长率(E%)提高.含30phr尿素/乙醇胺的PVA膜的拉伸强度、断裂伸长率分别为23.89MPa和542.88%.     

无氧条件下Pt/TiO2光催化重整降解一乙醇胺水溶液制氢

以一乙醇胺（以下简称乙醇胺）为电子给体,在无氧条件下进行了Pt/TiO2光催化重整制氢的研究.详细讨论了诸多因素如催化剂表面Pt化学状态、Pt担载量、溶液pH值、乙醇胺溶液浓度等对产氢效率的影响,并用XRD、HNMR、XPS等进行了深入表征,探讨了Pt/TiO2光催化重整降解乙醇胺和产氢的反应, 实验表明,利用所制备的光催化剂, 可实现在消除水中有机污染物的同时制取氢气的目标.催化剂表面的Pt以Pt0的化学状态存在, 有利于析氢;溶液pH值和浓度的变化对产生速率也有一定的影响.同时发现Pt/TiO2光催化重整乙醇胺制氢反应的最佳条件是:Pt的最佳担载量约为0.5％～1.0％;乙醇胺溶液最佳浓度约为0.05 mol•L－1;最佳溶液pH值范围为4～10;氨基取代的羰基类化合物是其主要中间产物.     

Synthesis of bisoxazolines and their application as chain extender for poly(ethylene terephthalate)

A synthetic method was found to prepare 1,2-bis-(2-oxazolinyl-2)ethane (BOXE) from succinonitrile and ethanolamine. Succinonitrile is a vicinal dinitrile, which forms with ethanolamine succinimidine. This imidine can be converted in good yield into the corresponding BOXE by heating it while stripping off the excess of ethanolamine. Bisoxazolines react with the carboxylic endgroups of PET, giving a strong increase in viscosity. The efficiency of this chain extension reaction depends on the structure of the bisoxazoline. BOXE gives a sharp rise in the viscosity of PET after 2.5 min at 270 °C. After prolonged heating the viscosity decreases again, even under the level of the blank. A mechanism is given which describes this unusual behaviour. It is proposed that chain scission takes places in the newly formed esteramide bridge.     

对甲苯磺酸铜及其配合物电化学行为研究(英文)

本文合成了对甲苯磺酸铜,并应用热重(TG)和差示扫描量热法(DSC)进行分析.该铜盐容易脱除全部结晶水,且在空气中不潮解,如与乙醇胺形成等摩尔配合物,则在DMSO和DMF溶剂中能催化1,1′ 联 2 萘酚的氧化,但在H2O或CH3OH溶剂中则不发生反应.此外,还分别研究了该铜盐及其它铜盐与乙醇胺(1∶1)的配合物在DMSO、DMF、CH3OH和H2O中的电化学行为和催化活性.实验表明,铜胺配合物的两步单电子还原过程对催化氧化1,1′ 联 2 萘酚是必要的条件.     

Copper(II) Complexes of N-(Hydroxyethyl)Salicylideneimines

Abstract

Two groups of workers^1,2 have described the synthesis of Cu(sal:propanolamine). The compound is a dimer in chloroform and has a magnetic moment of 0.49 BM at room temperature.² There is no report in the literature on the synthesis of Cu(sal:ethanolamine). Apparently several groups have tried to synthesize the compound without success.^2,3 This communication describes the successful synthesis and characterization of Cu(sal:ethanolamine) and Cu(5-Br-sal:ethanolamine).     

Preparation,characterization and performances of biodegradable thermoplastic starch

A biodegradable thermoplastic starch (TPS) was successfully prepared from plasticizer ethanolamine and native cornstarch. The hydrogen bonding interaction between starch and ethanolamine was investigated using Fourier transform infrared (FT‐IR). When the ethanolamine mass content was 30%, after the ethanolamine‐plasticized thermoplastic starch (ETPS) was stored at RH 50% for 14 days, the mechanical testing showed that the maximum tensile stress of the ETPS reached 5.98 MPa, the tensile strain reached 106.52%, Young's modulus increased from 38.14 MPa of glycerol‐plasticized thermoplastic starch (GTPS) to 75.32 MPa of ETPS, and the breaking energy increased from 1.921 N·m to 2.305 N·m, which indicated that the mechanical properties of ETPS evidently excelled those of the GTPS. The effects of water contents on the mechanical properties of ETPS and GTPS were studied. A differential scanning calorimetry (DSC) analysis revealed that the low‐temperature transition and the glass transition temperature (T_g) of the ETPS were ?58 and 22°C respectively, which were lower than that of the GTPS. The ETPS effectively restrained the re‐crystallization of traditional GTPS, which was proved by the X‐ray diffraction (XRD). The scanning electron microscopy (SEM) images presented that ethanolamine made starch uniform. Copyright © 2007 John Wiley & Sons, Ltd.     

Dissolution of copper oxide by the ethanolamine and ammonium fluoride in aqueous solution

Dissolution properties of copper oxide in aqueous solutions containing ethanolamine and/or ammonium fluoride have been evaluated at various pH ranges. The dissolution rate was strongly affected by the pH of the solution. The solution of ammonium fluoride showed good properties for the dissolution of copper oxide in the range of acidic conditions, whereas the solution containing ethanolamine showed a dissolution property within the basic condition. A mixture solution of ethanolamine and ammonium fluoride displayed enhanced dissolution property of copper oxide at acidic and basic conditions only. An expected synergy effect on the dissolution rate and selectivity could not be produced through a mixture of ethanolamine and ammonium fluoride in an aqueous solution. Copyright © 2011 John Wiley & Sons, Ltd.     

Shift reagents in ion mobility spectrometry: the effect of the number of interaction sites,size and interaction energies on the mobilities of valinol and ethanolamine

Overlapping peaks interfere in ion mobility spectrometry (IMS), but they are separated introducing mobility shift reagents (SR) in the buffer gas forming adducts with different collision cross‐sections (size). IMS separations using SR depend on the ion mobility shifts which are governed by adduct's size and interaction energies (stabilities). Mobility shifts of valinol and ethanolamine ions were measured by electrospray‐ionization ion mobility‐mass spectrometry (MS). Methyl‐chloro propionate (M) was used as SR; 2‐butanol (B) and nitrobenzene (N) were used for comparison. Density functional theory was used for calculations. B produced the smallest mobility shifts because of its small size. M and N have two strong interaction sites (oxygen atoms) and similar molecular mass, and they should produce similar shifts. For both ethanolamine and valinol ions, stabilities were larger for N adducts than those of M. With ethanolamine, M produced a 68% shift, large compared to that using N, 61%, because M has a third weak interaction site on the chlorine atom and, therefore, M has more interaction possibilities than N. This third site overrode the oxygen atoms' interaction energy that favored the adduction of ethanolamine with N over that with M. On the contrary, with valinol mobility shifts were larger with N than with M (21 vs 18%) because interaction energy favored even more adduction of valinol with N than with M; that is, the interaction energy difference between adducts of valinol with M and N was larger than that between those adducts with ethanolamine, and the third M interaction could not override this larger difference. Mobility shifts were explained based on the number of SR's interaction sites, size of ions and SR, and SR–ion interaction energies. This is the first time that the number of interaction sites is used to explain mobility shifts in SR‐assisted IMS. Copyright © 2016 John Wiley & Sons, Ltd.     

环氧乙烷胺化制乙醇胺

环氧乙烷选择性胺化制备乙醇胺成为近年来胺化反应的热点课题。乙醇胺主要由氨水法与液氨法两种制备方法合成,它们分属于典型的均相催化与多相催化。本文从热力学、动力学、反应机理等方面对氨水法的研究进展进行了系统地综述,并部分探讨了工业上氨水法的工艺条件。从催化剂的种类、表面酸碱性质以及孔径结构等方面对液氨法的新进展进行了系统地阐述,最后探讨了选择性胺化反应的未来研究方向。     

Ethanolamine as a novel plasticiser for thermoplastic starch

Ethanolamine plasticised thermoplastic starch (ETPS) was prepared using a novel plasticiser ethanolamine. SEM images show that the native starch granules were destroyed, and the ethanolamine made them come into a uniform continuous phase. FTIR spectroscopy showed that the hydrogen bonds between the ethanolamine and starch molecules weakened the strong effect of starch intermolecular and intramolecular hydrogen bonds. The ETPS successfully restrains the re-crystallization of traditional thermoplastic starch plasticised by glycerol (GTPS), which was proved by XRD. The mechanical properties of ETPS, such as Young's modulus and breaking energy and the water absorption were improved. The glass-transition temperature (T_g) and thermal stability were also studied by DSC and TGA.     

C~6~0乙醇胺铂配合物的合成及其催化硅氢化性能

C~6~0与乙醇胺反应,然后与亚氯铂酸钾络合,制得了含配位氮原子的富勒烯铂配合物。该配合物能有效地催化烯烃与三乙氧基硅烷的硅氢化反应,并对苯乙烯有独特的催化性能,以近100%的区域选择性得到α-加成产物。还对催化机理进行了初步的探讨。     

Identification of N-gluconyl [corrected] ethanolamine in wine by negative electrospray ionization with post-column chloride attachment and accurate mass determination on a triple-quadrupole mass spectrometer

In this study a specific taste modulating flavour-ingredient, N-glucosyl ethanolamine, was determined in two Beerenauslese wines using two different LC-MS techniques. For a first screening LC-MS(2) on an ion-trap mass spectrometer with negative electrospray ionization (ESI(-)) was applied. Sensitivity (and selectivity) was successfully increased approx. 10-fold by post-column addition of chloroform to form [M+Cl](-) species. In a second step LC-MS(2) on a triple-quadrupole mass spectrometer in accurate mass mode confirmed the presence of N-glucosyl ethanolamine in wine. The application of the right MS(2) transitions for an unambiguous identification is discussed. N-Glucosyl ethanolamine concentrations in the wines were found to be 1.1 and 4.0 microg/l.     

Ruthenium-catalyzed regioselective deuteration of alcohols at the β-carbon position with deuterium oxide

A convenient method for regioselective H/D exchange between D(2)O and alcohols at the β-carbon position using the catalytic system [(p-cymene)RuCl(2)]/ethanolamine/KOH is described. This method is applicable for deuteration of both primary and secondary alcohols. The H/D exchange reactions proceed through an oxidation/modification/reduction reaction sequence. Alcohols are first temporarily oxidized to carbonyl compounds by the hydrogen transfer catalyst. The carbonyl compounds then undergo deuteration at the carbon adjacent to the carbonyl group by keto-enol tautomerization in the presence of D(2)O and a catalytic amount of base. The deuterated carbonyl compounds are then reduced to produce deuterated alcohols. In support of the reaction mechanism, a well-defined bimetallic ruthenium complex was isolated from the reaction of [{(p-cymene)RuCl(2)}(2)] with ethanolamine. The activity of this complex is similar to that of [{(p-cymene)RuCl(2)}(2)]/ethanolamine.     

Crystal Structure of Ethanolamine 5-Nitrosalicylic Acid Organic Adduct

1 INTRODUCTION The organic non-linear optical material[1] playsan important role in the research area of non-linearoptical materials. In recent years, many new non-linear optical second harmonic generation (SHG) ma-terials of organic adduct have come…     

N,N-二甲基乙醇胺三个季铵盐衍生物的合成与表征

以N，N－二甲基甲酰胺为溶剂，乙酸乙酯为催化剂，N，N－二甲基乙醇胺分别与苄基氯、十二烷基溴和十八烷基溴作用，得到了3个N，N－二甲基乙醇胺的季铵盐衍生物。标题化合物结构经IR，^1H NMR,^13C NMRt FAB-MS表征。     

Composition of the neutral lipids and their fatty acids from whale brains. II. Brains from Finnwhales (Balaenoptera physalus)

Pure lipids from 5 regions of brains from 6 whales have been separated into various fractions as cerebrosides, sphingomyelines, lecithines, ethanolamine cephalines, cholesterol and free fatty acids. The white matter contains mostly cholesterol and cerebrosides, the grey matter glycerophosphatides. The fatty acid composition of the cerebrosides from all regions is about the same. The fatty acids from sphingomyelines, lecithines, ethanolamine cephalines show significant differences in relation to their origin.     

ORD OF RETINAL AND RETINYLIDENE PHOSPHORYL ETHANOLAMINE IN A MICELLE

Abstract— In the course of observing the formation of Schif bases of phosphatidyl ethanolamine and phosphoryl ethanolamine with all- trans retinal in a detergent micelle, we have studied their spectroscopic behavior and ORD properties. In so doing, we have demonstrated that all-rruns retinal itself, although having no intrinsic chirality at the aldehyde group, gives a marked Cotton effect, when dispersed in a CTAB micelle, at the absorption peak of the nπ* transition. This extrinsic chirality is attributed to the markedly asymmetric environment of the Stern layer of the micelle, and its significance is related to the ORD behavior of rod outer segments.     

Conformational equilibria of ethanolamine and its hydrochloride in solution

The conformational preferences of ethanolamine and its hydrochloride in solution were estimated by comparing experimental NMR vicinal proton-proton coupling constants to semiemprical coupling constants for each staggered rotamer, derived by the Haasnoot-Altona method. Strong gauche preferences are observed for both ethanolamine and its hydrochloride over a wide range of solvent polarities. Concentration was not observed to significantly affect the position of the conformer equilibria.     

Static permittivity and molecular interactions in binary mixtures of ethanolamine with alcohols and amides

The relative static permittivity at 1 MHz and high frequency limit permittivity at wavelength of sodium-D line of the binary mixtures of ethanolamine (2-aminoethanol) with alcohols (ethyl alcohol, ethylene glycol and glycerol) and amides (formamide, N,N-dimethylformamide and N,N-dimethylacetamide) have been investigated over the entire concentration range at 30 °C. The excess permittivity and Kirkwood correlation factor of the binary mixtures were determined to explore the hydrogen-bonded hetero-molecular interactions and their dependence on the number of hydroxyl groups of alcohols molecules and the extent of substitution in amides molecules. Results confirm that ethanolamine form weak H-bond interactions with alcohols, N,N-dimethylformamide and N,N-dimethylacetamide, but the dipolar alignments in these mixtures vary with number of hydroxyl group of alcohols and their molecular size. Comparatively strong H-bond interactions were found between ethanolamine and formamide molecules with reduce in number of parallel aligned effective dipoles.