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OALib Journal期刊
ISSN: 2333-9721
费用：99美元
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木质素模化物键离解能的理论研究
, PP. 429-436
Keywords: 木质素模化物,键离解能,取代基,密度泛函理论
Abstract:
？采用密度泛函理论b3p86方法,在6-31g(d,p)基组水平上,对木质素结构中的6种连接方式(β-o-4、α-o-4、4-o-5、β-1、α-1、5-5)的63个木质素模化物的醚键(c-o)和c-c键的键离解能eb进行了理论计算研究。分析了不同取代基对键离解能的影响以及键长与键离解能的相关性。计算结果表明,c-o键的键离解能通常比c-c键的小,在各种醚键中cα-o键的平均键离解能最小,为182.7kj/mol;其次是β-o-4连接中的cβ-o键,苯环和烷烃基上的取代基对醚键的键离解能有较强的弱化作用,c-o键的键长和键离解能的相关性较差。与c-o键相比,c-c键的键离解能受苯环上取代基的影响很小,而烷烃基上的取代基对c-c键的键离解能有较大的影响,c-c键的键离解能和键长之间存在较强的线性关系,c-c键的键长越长,其键离解能越小。
| [1] | bestea,buchananiiiac.computationalstudyofbonddissociationenthalpiesforligninmodelcompounds:substituenteffectsinphenethylphenylethers[j].jorgchem,2009,74(7):2837-2841.
|
| [2] | chus,subrahmanyamav,hubergw.thepyrolysischemistryofaβ-o-4typeoligomericligninmodelcompound[j].greenchem,2013,35:125-136.
|
| [3] | brittpf,buchananiiiac,cooneymj,martineaudr.flashvacuumpyrolysisofmethoxy-substitutedligninmodelcompounds[j].jorgchem,2000,65(5):1376-1389.
|
| [4] | 王华静,傅尧,王晨,郭庆祥.环境污染物中碳氯键离解能的理论研究[j].化学学报,2008,66(3):362-370.(wanghua-jing,fuyao,wangchen,guoqing-xiang.theoreticalstudyofhomolyticc-clbonddissociationenthalpiesofenvironmentalpollutants[j].actachimsin,2008,66(3):362-370.)
|
| [5] | speybroeckvv,maringb,waroquierm.hydrocarbonbonddissociationenthalpies:fromsubstitutedaromaticstolargepolyaromatics[j].chemphyschem,2006,7:2205-2214.
|
| [6] | johnsoner,clarkinoj,dilabioga.densityfunctionaltheorybasedmodelcalculationsforaccuratebonddissociationenthalpies.3.asingleapproachforx-h,x-x,andx-y(x,y=c,n,o,s,halogen)bonds[j].jphyschema,2003,107(46):9953-9963.
|
| [7] | 张芳沛,程新路,刘子江,胡栋,刘永刚.硝酸丙酯键离解能和热解机理的密度泛函理论研究[j].高压物理学报,2005,19(2):189-192.(zhangfang-pei,chengxin-lu,liuzi-jiang,hudong,liuyong-gang.densityfunctionalstudiesonthebonddissociationenergyandpyrolysismechanismofpropylnitrate[j].chinhighpressurephys,2005,19(2):189-192.)
|
| [8] | frischmj,trvcksgw,schlegelhb,etal.gaussian03[cp].gaussian,inc.pittsburghpa,2003.
|
| [9] | kims,chmelysc,nimlosmr,bombleyj,fousttd,patonrs,beckhamgt.computationalstudyofbonddissociationenthalpiesforalargerangeofnativeandmodifiedlignins[j].jphyschemlett,2011,2(22):2846-2852.
|
| [10] | amen-chenc,pakdelh,royc.productionofmonomericphenolsbythermochemicalconversionofbiomass:areview[j].bioresourtechnol,2001,79(3):277-299.
|
| [11] | 谭洪,王树荣,骆仲泱,余春江,岑可法.木质素快速热裂解试验研究[j].浙江大学学报(工学版),2005,39(5):710-714.(tanhong,wangshu-rong,luozhong-yang,yuchun-jiang,cenke-fa.experimentalstudyofligninflashpyrolysis[j].jzhejianguniv(engsci),2005,39(5):710-714.)
|
| [12] | huangj,liuc,tongh,liw,wud.theoreticalstudiesonpyrolysismechanismofxylopyranose[j].computtheorchem,2012,1001:44-50.
|
| [13] | liuq,wangs,zhengy,luoz,cenk.mechanismstudyofwoodligninpyrolysisbyusingtg-ftiranalysis[j].janalapplpyrolysis,2008,82(1):170-177.
|
| [14] | huangj,liuc,wud,tongh,renl.densityfunctionaltheorystudiesonpyrolysismechanismofβ-o-4typelignindimermodelcompound[j].janalapplpyrolysis,2014,109:98-108.
|
| [15] | 邱卫华,陈洪章.木质素的结构、功能及高值化利用[j].纤维素科学与技术,2006,14(1):52-59.(qiuwei-hua,chenhong-zhang.structure,functionandhighervalueapplicationoflignin[j].jcellulscitechnol,2006,14(1):52-59.)
|
| [16] | 蒋挺大.木质素[m].北京:化学工业出版社,2001.(jiangting-da.lignin[m].beijing:chemistryindustrypress,2001.)
|
| [17] | nunntr,howardjb,longwlljp,peterswa.productcompositionsandkineticsintherapidpyrolysisofmilledwoodlignin[j].indengchemprocessdesdev,1985,24(3):844-852.
|
| [18] | wangs,wangk,liuq,guy,luoz,cenk,franssont.comparisonofthepyrolysisbehaviorofligninsfromdifferenttreespecies[j].biotechnoladv,2009,27(5):562-567.
|
| [19] | jiangg,nowakowskidj,bridgwaterav.asystematicstudyofthekineticsofligninpyrolysis[j].thermochimacta,2010,498(1/2):61-66.
|
| [20] | caballeroja,fontr,marcillaa.pyrolysisofkraftlignin:yieldsandcorrelations[j].janalapplpyrolysis,1997,39(2):161-183.
|
| [21] | jiangg,nowakowskidj,bridgwaterav.effectofthetemperatureonthecompositionofligninpyrolysisproducts[j].energyfuels,2010,24(8):4470-4475.
|
| [22] | huangj,lix,wud,tongh,liw.theoreticalstudiesonpyrolysismechanismofguaiacolasligninmodelcompound[j].jrenewablesustainableenergy,2013,5(4):043112.
|
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