期刊文献+
任意字段
题名或关键词
题名
关键词
文摘
作者
第一作者
机构
刊名
分类号
参考文献
作者简介
基金资助
栏目信息

新型三重态硅烯的理论研究 被引量：2

Theoretical Study on Some New Triplet Silylenes
下载PDF
导出
摘要 应用密度泛函理论方法研究了8种新型含氮杂环卡宾单元的硅烯,在M06-2x/6-311+G(d,p)水平上计算了它们的单重态及三重态的结构,在QCISD/6-311++G(d,p)水平上计算了单点能量.结果表明,这些硅烯的三重态能量比单重态能量低,基态为三重态.引进氮杂环卡宾骨架能够提高三重态硅烯的稳定性. Eight new silylenes containing N-heterocyclic carbenic （NHC） unit are investigated by density functional theory method. For these silylenes, the geometries of singlet-and triplet-states are optimized at M06 - 2x/6 - 311 ＋ G （d, p） level, and then the single-point energies are calculated at QCISD/6 -311 ＋ ＋ G （d, p） level. The re- suits indicate that the energies for triplet states are lower than those for singlet states. Therefore, the ground states of these silylenes are triplet. The use of an NHC skeleton can increase the stability of the triplet states.
作者 朱亚南 刘振波 李文佐 李庆忠 程建波
机构地区 烟台大学化学化工学院
出处 《烟台大学学报（自然科学与工程版）》 CAS 2015年第3期169-172,共4页 Journal of Yantai University(Natural Science and Engineering Edition)
基金 国家自然科学基金资助项目(21103145) 山东省自然科学基金资助项目(ZR2013BM016) 烟台大学青年学术骨干专项基金资助项目
关键词 硅烯 氮杂环 三重态 密度泛函理论 silylene N-heterocyclic triplet density functional theory
分类号 O641 [理学—物理化学]
  • 相关文献

参考文献24

  • 1MondalKC, RoeskyHW, SchwarzerMC, et al. Con- version of a singlet silylene to a stable biradical [ J ]. Angew Chem Int Ed, 2013, 52(6) : 1801-1805.
  • 2Wang Wenyuan, Inoue Shenglai, Yao S, et al. An isol- able bis-silylene oxide ( "disilylenoxane" ) and its metal coordi- nation [J]. J Am Chem Soc, 2010, 132(45) :15890 - 15892, and references therein.
  • 3Jaufeerally N B, Abdallahb H H, Ramasami P. Novel si- lanetellones : Structures, ionization potentials, electron affinities, singlet--triplet gaps and Kohn-Sham HOMO-LUMO gaps of the X2Si--Te and XYSi--Te (X, Y=H, F, C1, Br, I and CN) molecules [J]. Comp Theo Chem, 2013, 1016: 62-72.
  • 4So C W, Roesky H W, Magull J, et al. Synthesis and characterization of [ PhC ( NtBu ) 2 ] SiC1 : a stable monomeric chlorosilylene [J]. Angew Chem Int Ed, 2006, 45(24) : 3948 -3950.
  • 5Sen S S, Roesky H W, Stern D, et al. High yield access to silylene RSiC1 (R ~PhC (NtBu)2 ) and its reactivity toward alkyne: synthesis of stable disilaeyelobutene [ J ]. J Am Chem Soc, 2010, 132(3) : 1123-1126.
  • 6Schafer A, Reissmann M, Schafer A, et al. Dihydrogen activation by a silylium silylene frustrated Lewis pair and the un- expected isomerization reaction of a protonated silylene [ J ]. Chem Eur J, 2014, 20(30) : 9381-9386.
  • 7Junold K, Nutz M, Baus J A, et al. The dono-stabilized silylene Bis [ N, N "-diisopropylbenzamidinato ( - ) ] silicon ( II ) : Synthesis, electronic structure, and reactivity [ J ]. Chem Eur J, 2014, 20(30): 9319-9329.
  • 8Filippou A, Chernov O, Blom B, et al. Stable N-hetero- cyclic carbene adducts of arylchlorosilylenes and their germani- um homologues [J]. Chem Eur J, 2010, 16(9) : 2866-2872.
  • 9Cui Haiyan, Cui Cunming. Silylation of N-heterocyclic carbene with aminochlorosilane and -disilane: dehydrohalogena- tion vs. Si--Si bond cleavage [ J ]. Dlton Trans, 2011, 40 (44) : 11937-11940.
  • 10Blom B, Enthaler S, Inoue S, et al. Electron-rich N- heteroeyclic silylene (NHSi) -iron complexes : synthesis, struc- tures, and catalytic ability of an isolable hydridosilylene-iron complex [J]. J Am Chem Soc, 2013, 135(17): 6703-6713.

同被引文献42

  • 1李新芳,王学业,刘万强,谭援强,李建军.酚类抗氧化剂结构-活性的ab initio研究[J].计算机与应用化学,2005,22(4):287-290. 被引量：12
  • 2张毅.一种酵母麦角固醇高产菌株及其选育方法与应用:中国,CN201210364703.3[P].2012-09-27.
  • 3SANTANA A,JESUS S,LARRAYOZ M A,et al.Supercritical carbon dioxide extraction of algal lipids for the biodiesel production[J].Procedia Eng,2012,42:1755-1761.
  • 4MONTGOMERY H J,MONREALB C M,YOUNGC J C,et al.Determinination of soil fungal biomass from soil ergosterol analyses[J].Soil Biol Biochem,2000,32(8-9):1207-1217.
  • 5VERMA B,ROBARTS R D,HEADLEY J V,et al.Extraction efficiencies and determination of ergosterol in a variety of environmental matrices[J].Commun Soil Sci Plan,2002,33(15-18):3261-3275.
  • 6YAN B F,FANG S T,LI W Z,et al.A new minor diketopiperazine from the sponge-derived fungus Simplicillium sp.YZ-11[J].Nat Prod Res,29(21):2013-2017.
  • 7DAVID D L,HANS M L,ALEXEJ J.Solid-state NMR spectroscopic methods in chemistry[J].Angew Chem Int Edit,2002,41(17):3096-3129.
  • 8MACIEJ P,JERZY K,MIROSLAW P,et al.1H,13C NMR studies and GIAO/DFT calculations of substituted N-(4-aryl-1-piperazinylbutyl)derivatives,new analogues of buspirone[J].J Mol Struct,2004,698(1-3):93-102.
  • 9SELMA-H,MIRSADA S,SNEANA T,et al.Density functional theory:1H-and13C-NMR spectra of some coumarin derivatives[J].J Serb Chem Soc,2014,79(11):1405-1411.
  • 10HILL D E,VASDEV N,HOLLAND J P.Evaluating the accuracy of density functional theory for calculating1H and13C NMR chemical shifts in drug molecules[J].Comput Theor Chem,2015,1051:161-172.

引证文献2

二级引证文献2

烟台大学学报（自然科学与工程版）
2015年 第3期

相关作者

内容加载中请稍等...

相关机构

内容加载中请稍等...

相关主题

内容加载中请稍等...

浏览历史

内容加载中请稍等...
;
使用帮助 返回顶部