检索结果-南通市图书馆

Theoretical Investigation on Mechanism, Thermochemistry, and Kinetics of the Gas-phase Reaction of 2-propargyl Radical with Formaldehyde

引用

Chemical Research in Chinese Universities 2019年第5期35卷 884-891页

作者： Tien V.PHAM School of Chemical Engineering Hanoi University of Science and TechnologyHanoi 10000Vietnam

Gas-phase mechanism and kinetics of the reactions of the 2-propargyl radical(H2CCCH), an important intermediate in combustion processes, with formaldehyde were investigated using ab initio molecular orbital theory at the coupled-cluster CCSD(T)//B3LYP/6-311++G(3df,2p) method in conjunction with transition state theory(TST), variational transition state theory(VTST) and Rice-Ramsperger-Kassel-Marcus(RRKM) calculations for rate constants. The potential energy surface(PES) constructed shows that the H2CCCH+HCHO reaction has six main entrances, including two H-abstraction and four additional channels, in which the former is energetically more favorable. The H-abstraction channels slide down to two quite weak pre-complexes COM-01(-9.3 kJ/mol) and COM-02(-kJ/mol) before going via energy barriers of 71.3(T0/P1) and 63.9 kJ/mol(T0/P2), respectively. Two post-complexes, COM-1(-17.8 kJ/mol) and COM-2(-23.4 kJ/mol) created just after coming out from T0/P1 and T0/P2, respectively, can easily be decomposed via barrier-less processes yielding H2CCCH2+CHO(P1,-12.4 kJ/mol) and HCCCH3+CHO(P2,-16.5 kJ/mol), respectively. The additional channels occur initially by formation of four intermediate states, H2CCCHCH2O(I1, 1.1 kJ/mol), HCCCH2CH2O(I3, 4.5 kJ/mol), H2CCCHOCH2(I4, 10.2 kJ/mol), and HCCCH2OCH2(I6, 19.1 kJ/mol) via energy barriers of 66.3, 59.2, 112.2, and 98.6 kJ/mol at T0/1, T0/3, TOM, and TO/6, respectively. Of which two channels producing 14 and 16 can be ignored due to coming over tlie high barriers TOM and TO/6, respectively. The rate constants and product branching ratios for the low-energy channels calculated show that the H2CCCH+HCHO reaction is almost pressure-independent. Altliough the H2CCCH+HCHO→Ⅰ1 and H2CCCH+HCHO→Ⅰ3 channels become dominant at low temperature, however, they are less competitive channels at high temperature.

关键词： Reaction mechanism propargyl radical Formaldehyde Potential energy surface(PES) B3LYP CCSD(T) Rice-Ramsperger-Kassel-Marcus(RRKM) Kinetics

来源：

维普期刊数据库评论

在线全文

维普期刊数据库

学校读者我要写书评

暂无评论

Evaluation of propargyl Alcohol as a Corrosion Inhibitor for Duplex Stainless Steel in Hydrochloric Acid

引用

Journal of Civil Engineering and Architecture 2020年第7期14卷 378-384页

作者： Fernando Benedicto Mainier Virgílio P.dos Reis Edilson Ferreira de Barros Brígida B.de Almeida Escola de Engenharia Universidade Federal FluminenseNiteróiRio de Janeiro24020-140Brazil

ASTM A182 F51 duplex stainless steel with a 50:50 ratio of austenite to ferrite microstructure is a material used in mechanical *** uses include the manufacturing of equipment and components subject to acidification or acid stimulation for oil and gas *** acid stimulation or acidification,hydrochloric acid(HCl)solution with concentrations ranging from 5%to 28%(by volume)is injected into the limestone(CaCO3)and dolomite(CaCO3·MgCO3)reservoir rock to restore permeability and consequently increase oil well ***,it is important to use a corrosion inhibitor,such as propargyl alcohol,to prevent or inhibit the aggressive attack of HCl on duplex stainless *** present study evaluates the corrosion resistance of ASTM A182 F51 stainless steel using gravimetric(mass loss)and electrochemical(polarization)*** were completed with and without the addition of 500 and 1,000 mg/L propargyl alcohol in HCl solutions with concentrations of 10%and 15%(by volume)at temperatures of 25,40 and 55°*** good protection by propargyl alcohol of duplex steel immersed in HCl is observed.

关键词： Duplex stainless steel corrosion inhibitor propargyl alcohol hydrochloric acid acid stimulation

来源：

维普期刊数据库评论

在线全文

维普期刊数据库

学校读者我要写书评

暂无评论

Synthesis and Structure of an Octopus-like Octapropargyl Tetra-iso-butyl-resorcin[4]arene

引用

Chinese Journal of Structural Chemistry 2005年第8期24卷 952-956页

作者： LIU Xiang LIU Yu-Jie ZHANG Qian-Feng Department of Applied Chemistry School of Chemical Engineering and Chemistry Anhui University of Technology ChinaMaanshan Anhui 243002

Treatment of tetra-iso-butyl-resorcin[4]arene 1 with propargyl bromide in the presence of K2CO3 as base gave an octopus-like octapropargyl tetra-iso-butyl-resorcin[4]arene 2 （C68H72O8, Mr = 1017.26） in a quantitative yield. Single-crystal structure of 2 was determined by X-ray crystallography. 2 crystallizes in the monoclinic system, space group P21/n with a =13.3247（6）, b = 24.7929（11）, c = 19.1810（9）A°, β = 109.272（1）°, V= 5981.5（5） A°^3, Dc = 1.130g/cm^3,μ = 0.073 mm^-1, F（000） = 2176 and Z = 4. Overall structure of 2 reveals an octopus-like resorcinarene with eight propargyl groups in different directions. The resorcinarene adopts the boat conformation where the iso-butyl residues act as four-legged piano stool. The two opposite aryl rings of the macrocyclic framework are almost coplanar, and the two others facing each other are perpendicular to this plane.

关键词： resorcinarene propargyl crystal structure supramolecular chemistry

来源：

维普期刊数据库

同方期刊数据库评论

在线全文

学校读者我要写书评

暂无评论

含炔丙基苯并噁嗪的合成及其热性能

含炔丙基苯并噁嗪的合成及其热性能

引用

2012年全国高分子材料科学与工程研讨会

作者：章婷婷袁荞龙黄发荣华东理工大学材料科学与工程学院特种功能高分子材料及相关技术教育部重点实验室

＜正＞苯并噁嗪树脂是一种新型的热固性酚醛树脂,具有良好的耐热性,固化过程收缩小,低吸水性,良好的阻燃性能和介电性能以及尺寸稳定性。在聚苯并噁嗪的研究中,提高其耐热性、加工工艺性和脆性一直是研究的焦点。为了提高苯并噁嗪的性能... 详细信息

＜正＞苯并噁嗪树脂是一种新型的热固性酚醛树脂,具有良好的耐热性,固化过程收缩小,低吸水性,良好的阻燃性能和介电性能以及尺寸稳定性。在聚苯并噁嗪的研究中,提高其耐热性、加工工艺性和脆性一直是研究的焦点。为了提高苯并噁嗪的性能,人们利用苯并噁嗪灵活的分子设计性,采用不同的酚源和胺源合成新型的苯并噁嗪。其中,在苯并噁嗪单体中引

关键词： propargyl benzoxazine curing thermal property

来源： cnki会议评论

在线全文

cnki会议

学校读者我要写书评

暂无评论

欢迎您,

建议与咨询留下您的常用邮箱和电话号码，以便我们向您反馈解决方案和替代方法

时间限定

文献类型

馆藏选择

核心期刊

语言

文献类型

帮助

文字说明：

检索规则说明：

检索范例：

分类表

所选分类

限定检索结果

文献类型

馆藏范围

日期分布

学科分类号

主题

机构

作者

语言

在线全文

在线全文

在线全文

在线全文

请选择保存的检索档案：

请选择收藏分类：

通借通还

欢迎您,

建议与咨询 留下您的常用邮箱和电话号码，以便我们向您反馈解决方案和替代方法

时间限定

文献类型

馆藏选择

核心期刊

语言

文献类型

帮助

文字说明：

检索规则说明：

检索范例：

分类表

所选分类

限定检索结果

文献类型

馆藏范围

日期分布

学科分类号

主题

机构

作者

语言

在线全文

在线全文

在线全文

在线全文

请选择保存的检索档案： 新增检索档案 确定 取消

请选择收藏分类： 新增自定义分类 确定 取消

通借通还

建议与咨询留下您的常用邮箱和电话号码，以便我们向您反馈解决方案和替代方法

请选择保存的检索档案：

请选择收藏分类：