The CH_3OH+Cl Hydrogen Abstraction Reactions: An ab initio Study

The hydrogen abstraction from methanol by atomic chlorine can proceed via two possible channels: CH3OH + Cl → CH2OH + HCl (i) → CH3O + HCl (ii)In 2000, Ahmed et al1. reported their investigation for the H abstraction dynamics of the CH3OH+Cl reaction by crossed molecular beams in conjunction with velocity map imaging. Hydroxymethyl (CH2OH) was detected in their experiments. In 1998, Jodkowski et al2. reported their theoretical study on the CH3OH+Cl reactions. They located inte…     

Synthesis of Pyridazinonethiadiazoles as Possible Antifungal Agents

Pyridazine derivatives represent one of the most active classes of compounds possessing a wide spectrum of biological activity. They are widely used in pharmaceuticals and agrochemicals1. On the other hands, 1,3,4-thiadiazole derivatives exhibit a broad spectrum of biological activity2-5. In view of these facts and in continuation of our interest in the chemistry of pyridazines, it was attempted to synthesize novel tri-heterocyclic compounds containing both pyridazinone and 1,3,4-thiadiazole m…     

A Novel Bimetallic Tetrahedron Cobalt Complex Promoting the Addition of Diethylzinc to Benzaldehyde

Asymmetric catalytic addition of dialkyzinc to aldehyde using chiral ligands has become one of the most active areas in asymmetric synthesis. In recent years, various chiral ligands have exhibited good results in promoting this asymmetric addition1, such asβ- amino alcohol and chiral amine which possess chiral carbon centers, chiral ((6-arene) chromium complexes2, derivatives of Ferrocene3, which possess planar chirality, and BINOL and NOBIN4. Further development of novel catalysts is sti…     

The Enantioselective Addition of Diethylzinc to Aldehydes Catalyzed by 2-Methylquinoline Derived Chiral Ligands

One of the most important and fundamental synthetic procedures for the establishment of a carbon-carbon bond stereoselectively is the enantioselective addition of organometallic reagents to aldehydes affording chiral secondary alcohols1. In this process, a frequently used method is to perform the reaction in the presence of a chiral ligand such as amino alcohol2. Here, we first report that two new chiral ligands3, which were readily available by the reaction of chiral ketone with lithiated 2-m…     

水热法合成六角片状Co9S8晶体

本文以七水合硫酸亚钴(CoSO4·7H2O)和无水亚硫酸钠(Na2SO3)为原料,以水合肼(N2H4·H2O)为还原剂,利用水热法合成了立方晶系的六角片状Co9S8单晶.运用X射线衍射(XRD)、透射电子显微镜(TEM)和振动样品磁强计(VSM)对产物进行了表征.结果表明,产物主要由直径为0.8～1.5μm六角片状Co9S8单晶组成,合成单晶的温度为180℃,时间为72h.在室温下,产物的饱和磁化率(Ms)和矫顽力(Hc)分别为65emu/g和333 Oe.     

在色散渐减光子晶体光纤中产生超连续谱的实验研究

本文利用非线性偏振锁模激光器产生的重复频率50 MHz, 脉宽为1.8 ps的脉冲分别抽运外径均匀和色散渐减两种高非线性光子晶体光纤, 在三阶非线性效应 (自相位调制、交叉相位调制、四波混频和受激拉曼散效应等) 和色散共同作用下得到扩展至蓝光部分的超连续谱. 模拟了光谱在色散渐减光纤和均匀光纤中的展宽过程, 通过对比均匀光纤发现色散渐减光纤在调控色散, 加强拉曼孤子和色散波的群速度匹配条件, 产生超带宽光谱方面具有很大优势. 实验利用20 m长的色散渐减光纤, 得到了406.1至671.8 nm的可见光波段增强的较为平坦的超连续谱. 关键词： 超连续谱 色散渐减光子晶体光纤 群速度匹配 非线性效应     

Synthesis and Structural Investigation of ｛CpEu〔CH(COOC_2H_5)_2〕〔μ-CH(COOC_2H_5)_2〕｝_2

１ＩＮＴＲＯＤＵＣＴＩＯＮＯｒｇａｎｏｌａｎｔｈａｎｉｄｅｃｏｍｐｌｅｘｅｓｉｎｖｏｌｖｉｎｇｂｏｔｈｃｙｃｌｏｐｅｎｔａｄｉｅｎｙｌａｎｄβ ｄｉｋｅｔｏｎａｔｏｃｈｅｌａｔｅｌｉｇａｎｄｓｈａｖｅｂｅｅｎｓｙｎｔｈｅｓｉｚｅｄ〔１ ４〕,ａｎｄｏ...     

3,4-二硒方酸芳香性和气相酸性的理论研究

在ＲＨＦ／６－３１１Ｇ水平优化得到３,４－二硒方酸（３,４－二氢硒基－３－环丁烯－１,２－二酮）３ 种平面构象异构体的平衡几何构型。进一步用ＭＰ２（ｆｕｌｌ）／６－３１１Ｇ／／ＲＨＦ／／６－３１１Ｇ方法计算单点能量,发现ＺＺ型异构体是能量最低构象,且ＺＺ和ＺＥ型能量非常接近。用优化的最稳定构象ＺＺ型异构体在ＲＨＦ／６－３１１Ｇ／／ＲＨＦ／６－３１１Ｇ、ＲＨＦ／６－３１１＋ Ｇ／／ＲＨＦ／６－３１１＋ Ｇ、ＭＰ２（ｆｕｌｌ）／６－３１１＋ Ｇ／／ＲＨＦ／６－３１１＋ Ｇ 和Ｂ３ＬＹＰ／６－３１１＋ Ｇ／／Ｂ３ＬＹＰ／６－３１１＋ Ｇ水平计算其气相酸性（ΔＧ°）和同键反应芳香性稳定化能（ＨＡＳＥ）。用基团加和法（ｇｒｏｕｐ ｉｎｃｒｅｍ ｅｎｔ ａｐ－ｐｒｏａｃｈ ） 在 ＲＨＦ／６－３１１ ＋ Ｇ／／ＲＨＦ／６－３１１ ＋ Ｇ 和 Ｂ３ＬＹＰ／６－３１１ ＋ Ｇ／／Ｂ３ＬＹＰ／６－３１１＋ Ｇ水平计算其磁化率增量（Λ）。计算结果指出标题化合物的同键反应芳香性稳定化能和磁化率增量均为负值,表明它具有芳香性,实现了标题化合物芳香性的几何、能量和磁性的判定。     

Crystal Structure of Copper(Ⅱ) Complex with 3-Hydroxyl-1,5-diazacycloheptane-N,N'-diacetate

１ＩＮＴＲＯＤＵＣＴＩＯＮＡｌｏｔｏｆｓｔｕｄｉｅｓｈａｖｅｒｅｖｅａｌｅｄｔｈａｔｍｅｓｏｃｙｃｌｉｃｄｉａｍｉｎｅｓａｎｄｔｈｅｉｒｄｅｒｉｖａｔｉｖｅｓａｒｅｖｅｒｓａ ｔｉｌｅｃｈｅｌａｔｉｎｇａｇｅｎｔｓａｎｄｔｈｅｙｓｈｏｗｅｄｕｎｕｓｕ...     

Synthesis and Crystal Structure of di p Methyl pyridinium p methylpyridinidine Hexatungstate

ＩｎｔｒｏｄｕｃｔｉｏｎＴｈｅｒｅｓｅａｒｃｈｏｎｔｈｅｌａｙｅｒｅｄｃｏｍｐｏｕｎｄｓ,ｗｈｉｃｈｃｏｎｓｉｓｔｅｄｏｆａｌｔｅｒｎａｔｉｎｇｏｒｇａｎｉｃａｎｄｉｎｏｒｇａｎｉｃｌａｙｅｒｓ,ａｔｔｒａｃｔｅｄｃｏｎｓｉｄｅｒａｂｌｅａｔｔｅｎｔｉｏｎｉｎｔｈｅｐａｓｔｔｗｅｎｔｙｙｅａｒｓｄｕｅｔｏｔｈｅｉｒｓｐｅｃｉａｌｓｏｒｐｔｉｖｅ,ｃａｔａｌｙｔｉｃａｎｄｅｌｅｃｔｒｏｎｔｒａｎｓｐｏｒｔｐｒｏｐｅｒｔｉｅｓ［１,２］．Ｊｏｈｎｓｏｎｅｔａｌ．［３］ｏｂｔａｉｎｅｄａｎｅｗｌａｙｅ…