FACILE REDUCTION OF AROMATIC NITRO COMPOUNDS WITH HYDROIODIC ACID UNDER MICROWAVE IRRADIATION ON SOLID SUPPORT

Reduction of aromatic nitro compounds to amine with hydroiodic acid was revisited. Under microwave irradiation on solid support the reduction proceeded efficiently and rapidly.     

An in silico expert system for the identification of eye irritants

This report describes development of an in silico, expert rule-based method for the classification of chemicals into irritants or non-irritants to eye, as defined by the Draize test. This method was developed to screen data-poor cosmetic ingredient chemicals for eye irritancy potential, which is based upon exclusion rules of five physicochemical properties – molecular weight (MW), hydrophobicity (log P), number of hydrogen bond donors (HBD), number of hydrogen bond acceptors (HBA) and polarizability (Pol). These rules were developed using the ADMET Predictor software and a dataset of 917 eye irritant chemicals. The dataset was divided into 826 (90%) chemicals used for training set and 91 (10%) chemicals used for external validation set (every 10th chemical sorted by molecular weight). The sensitivity of these rules for the training and validation sets was 72.3% and 71.4%, respectively. These rules were also validated for their specificity using an external validation set of 2011 non-irritant chemicals to the eye. The specificity for this validation set was revealed as 77.3%. This method facilitates rapid screening and prioritization of data poor chemicals that are unlikely to be tested for eye irritancy in the Draize test.     

MK-10 Clay–Catalyzed Synthesis of 2-(2′,5′-Disubstituted-1′H-indol-3′-yl)-1H-benzo[d]imidazoles under Conventional and Microwave Irradiation

The synthesis of benzimidazoles has been achieved in a one-pot reaction in excellent yield using a newly developed methodology. 2,5-Disubstituted-3-cyanoacetyl indoles were directly condensed with substituted orthophenylenediamine via microwave irradiation under neat, solid support, and conventional conditions in a short time to afford the corresponding products in good yields. Structures of the products thus obtained were confirmed by their melting points, infrared, ¹H NMR, ¹³C NMR, and mass spectral data.

Synthesis of Methyl N‐Aryl Oxamate Using Soluble Polymer Support

A variety of methyl N‐aryl oxamates were synthesized using poly(ethylene glycol) (PEG) as a soluble polymer support and a monoproctection group with excellent yields.     

Fly‐Ash‐Supported Synthesis of 2‐Mercaptobenzothiazole Derivatives under Microwave Irradiation

Microwave‐assisted, solvent‐free alkylation and acylation of 2‐mercaptobenzothiazole has been attempted using silica gel, alumina, and a new solid support, fly ash. Fly ash, a waste generated at thermal power stations, could be used as solid support just as efficiently as commercial supports. The additional features of methodology include a much faster reaction, easy workup, higher yields, higher purity of the products, and an ecofriendly approach.     

以有机镍配合物为前体制备担载镍催化剂的研究

描述了以镍单核配合物ＮｉＣｐ２和簇合物Ｎｉ３Ｃｐ３Ｎ－ｔ－Ｃ４Ｈ９为前体的ＳｉＯ２载镍催化剂的制备，通过元素分析、ＴＲＲ、ＴＰＤＥ、ＸＰＳ，ＣＯ吸附和苯加氢反应对以镍配合物和簇合物为前体制备的催化剂的性能及其制备过程了研究和表征。结果表明，镍与合物和簇合物在担载过程中同载体ＳｉＯ２表面发生了相互作用，其化学组成发生了变化，在苯加氢反应中，此催化剂的活性比以Ｎｉ（ＮＯ３）２为前体制备的催化剂高得多，     

加氢处理催化剂载体中Y型分子筛组分对催化剂表面性质和催化性能的影响

应用ＸＲＤ，ＸＰＳ，ＩＲ－ＴＰＤ，ＣＯ２和ＮＯ吸附及正庚烷裂解和噻吩加氢脱硫脉冲微反等方法，研究了加氢处理催化剂载体经Ｙ型分子筛改性前后各种性质的变化，结果表明，载体经Ｙ型分子筛改性后，催化剂的Ｂ酸、正庚烷裂解活性和异构选择性明显提高，Ｙ型分子筛以分散的形式分布于γ－Ａｌ２Ｏ３表面，减少了载体表面的空位铝，该催化剂中有盯当一部分金属组分进入Ｙ型分子筛孔道与３其Ｂ酸位作用，与ＮｉＱ／γＡｌ２Ｏ３相比     

CuO/TiO2的制备及对NO＋CO反应性能的研究

以三种不同的TiO2为载体，负载6%CuO，在色谱-微反装置上考察了三种Cu6-Ti催化剂对NO＋CO反应的活性。结果表明，由于制备方法不同，活性差别很大，三者活性顺序依次为：Cu6-Ti(T)> Cu6-Ti(S)> Cu6-Ti(nm)，TiO2的比表面积及晶型对活性的影响不明显。H2-TPR结果表明，Cu6-Ti在整个TPR过程中出现了3或4个还原峰，表明有多种CuO物种存在。不同预处理Cu6-Ti的TPR显示，在反应中Cu物种可能以多种价态同时存在。NO-TPD结果亦证明，Cu6-Ti对NO＋CO的反应活性与NO在催化剂表面的解离难易密切相关，而与NO的吸附量关系不大。     

负载型纳米TiO2复合载体及其CoMo催化剂的酸性及孔特性的研究

总结了复载不同纳米尺度的复合载体及其CoMo催化剂的表面酸性及孔结构特性的表征结果。结果表明，负载型纳米TiO2与基载体γ-Al2O3存在着相互作用。当负载比较少量的纳米TiO2时，复合载体的总酸量随着TiO2含量的增加而增加，超过γ-Al2O3的酸量，但当 TiO2的含量比较高时复合载体的酸量又降低，纳米TiO2优先负载在γ-Al2O3的强酸中心位；负载了CoMo活性组分后酸量增加。不同粒径的纳米TiO2对复合载体和催化剂的酸分布没有明显影响，但对总酸量有影响。对不同尺度TiO2，随着TiO2负载量的增加以及负载金属活性组分的增加，表面积、孔容和最可几孔径均有不同程度的减少。     

担体对Fe—MnO催化剂CO＋H2反应性能的影响

考察氧化物担体对Fe-MnO催化剂反应性能影响的结果表明,担体的类型对Fe-MnO催化剂CO加氢反应性能影响很大,其低碳烯烃选择性相差悬殊,Al_2O_3、SiO_2和MgO担载的Fe-MnO催化剂都不利于低碳烯烃的生成,而TiO_2担载的Fe-MnO催化剂则具有较高的烯烃选择性和催化活性。从担体-金属相互作用本质的差异,研究了担体对金属活性组分化学状态的影响及催化活性相与F-T合成烯烃的关系,发现担体-金属间的电子效应有利于催化剂活性和选择性的提高,其它物理化学效应引起的相互作用则不利于改善催化剂性能;还表明Fe_(?)C是催化活性相,Fe~(2+)物种的存在不利于提高烯烃的选择性。