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

丙炔的光解动力学计算研究 被引量：3

THEORETICAL STUDIES ON PHOTODISSOCIATION OF PROPYNE
下载PDF
导出
摘要 用从头算方法对丙炔在157nm光照下的一个光分解途径C3H4→CH3+C2H进行计算研究.在MP2/6-31+G(d)和C1S/6-31+G(d)水平上分别完成对基态、激发态的构型优化和能量计算(包括零点能);同时,在CIS/6-31+G(d)水平上做势能面,研究丙炔吸收光子后发生的C—C键的断裂过程,获得过渡态的粗略构型,再通过CIS/6-31+G(d)水平计算获得确切过渡态构型,计算过渡态能量.通过计算得到的反应通道和相应反应物、产物能量与文献报道的实验结果能较好地吻合. Theoretic studies on dissociation of propyne at 157 nm were performed. All calculations about exicited states were carried out at CIS/6-31＋G（d） level,and the tmud states at MP2/6-31 ＋ G（d）level. We also got the PES （potential energy surface）of propyne at CIS/6-31＋G（d） level to get initial structure of TS（transition state）and then the optimized structure. Our calculations can agree well with experimental studies.
作者 密士珍 陈德展
机构地区 山东师范大学化学化工与材料科学学院
出处 《山东师范大学学报（自然科学版）》 CAS 2005年第3期42-44,共3页 Journal of Shandong Normal University(Natural Science)
基金 国家自然科学基金(20273042) 山东省自然科学基金资助项目(Z2002B01)
关键词 丙炔 ab INITIO 势能面 动力学 propyne ab initio PES kinetics
分类号 O64 [理学—物理化学]
  • 相关文献

参考文献21

  • 1Westmoreland P R, Dean A M, Howard J D, et al. Forming benzene in flames by chemically activated isomerization[J]. J Phys Chem, 1989,93(25): 8 171～8 180.
  • 2Kiefer J H, Mudipalli P S, Sidhu S S. et al. Unimolecular dissociation in allene and propyne: the effect of isomerization on the low-pressure rate[ J]. J Phys Chem A,1997,101(22):1 057～4 071.
  • 3Bettinger H F, Schreiner P R,Schaefer H F, et al. Ring opening of cyclopropylidene and internal rotation of allene[ J]. J Phys Chem, 1996, 100(40): 16 147～ 16 154.
  • 4Yoshimine M,Pacansky J, Honjou N.Ab initio studies of the C3H4 surface:3.thermal isomerization[J] .J Am Chem Soc,1989,111(12):4 198～4 209.
  • 5Yoshimine M,Pacansky J,Honjou N.Ab initio studies of the C3H4 surface:2.MCSCF and study of structure of vinylmethylene and ring opening of cyclopropene[J].J Am Chem Soc, 1989,111(8):2 785 ～2798.
  • 6Kami M, Oref I, Lifshitz A, et al.lsomerization of cyclopropene to allene and propyne at elevated temperatures, experimentla, ab initio, and model calculations[J] .J Phys Chem,1988,92(24) :6 924～6 929.
  • 7Bsuschlicher C W, Langhoff S R. Theoretical study of the bond dissociation energies of propyne(C2 H4 )[J]. Chem Phys Lett, 1992,193(5):380 ～ 385.
  • 8Kakumoto T , Ushirogouchi T , Saito K , et al . lsomerization of allene( )propyne in shock waves and ab lnitio calculations[ J ] . J Phys Chem , 1987 , 91 (1) : 183～ 188.
  • 9Honiou H, Pacansky J, Yoshimine M. The C3H4 surface[J]. J Am Chem Soc, 1984,106(18): 5 361 ～ 5 363.
  • 10Yoshimine M,Pacansky J,Honjou N.Ab initio studies of the C3 H4 surface:l.SCF and CI study of structures and stabilities of isomere [J].J Am Chem Soc, 1985,107(19): 8 332 ～ 5 341.

同被引文献20

  • 1张军,陈德展.橄榄油中两种酚类化合物的抗氧化性理论研究[J].山东师范大学学报（自然科学版）,2005,20(4):36-37. 被引量：14
  • 2Zhang D W,Zhang J Z H.Molecular fractionation with conjugate caps for full quantum mechanical calculation of protein-molecule interaction energy[J].journal of chemical physics2003,119(7):3 599
  • 3Gao A M.An efficient linear scaling method for ab initio calculation of electron density of proteins.[J]Chemical Physics Letters 2004,394:293～297
  • 4Mei Ye,Zhang D W.New Method for Direct Linear-Scaling Calculation of Electron Density of Proteins[J].The Journal of Physical Chemistry A,2005,109:2～5
  • 5Sergio Go Amez Alonso, Giuseppe Fregapane, Desamparados Sal Vador M, et al. Changes in phenolic composition and antioxidant activity of virgin olive oil during frying[J].Agric Food Chem, 2003,51 (3) :667 ～672
  • 6Kelleiel Tuck, Peter J Hayball. Ieva Stupans. Structural characterization of the metabolites of hydroxytyrosol, the Principal phenolic component in olive oil in rats[J].J Agric Food Chem,2002,50(8):2 404～2 409
  • 7Michael H Gordon, Fa'tima Paiva Martins, Miguel Almeida. Antioxidant activity of hydroxytyrosol acetate compared with that of other olive oil polyphenols [J] .J Agric Food Chem,2001,49(5) :2 480～2 485
  • 8Raffaella Briante, Francesco La Cara, Maria Pia Tonziello, et al. Antioxidant activity of the main bioactive derivatives from oleuropein hydrolysis by gyperthermophilic - glycosidase[J].J Agric Food Chem, 2001,49(7): 3 198～3 203
  • 9Zhang Hongyu,Wang Lanfen, Sun Youmin. Why B - ring is the active center for genistein to scavenge peroxylradical: a DFT study[J].Bioorganic & Medicinal Chemistry Letters, 2003, (13) :909～911
  • 10Wang Lanfen, Zhang Hongyu. A theoretical investigation on DPPH radical-scavenging mechanism of edaravone[J].Bioorganic & Medicinal Chemistry Letters,2003,(13):3789～3792

引证文献3

二级引证文献25

山东师范大学学报（自然科学版）
2005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