• 不 限
  • 期刊论文
  • 硕博论文
  • 会议论文
  • 报 纸
  • 英文论文
  2. 您的位置
  3. 首页
  4. 期刊论文
  5. Theoretical study on conformational conversion of 1,3-dioxane inside a capsular host

Theoretical study on conformational conversion of 1,3-dioxane inside a capsular host

来源 :中国化学快报（英文版） | 被引量 : 0次 | 上传用户：HONEYMXR
【摘 要】
：
The conformational conversion of 1,3-dioxane guest encapsulated inside a cylindrical capsular host was investigated with PM3method and single point energies wer
【作 者】
：
Ju Wang Zuo Yin Yang Xiu Li Wa 
【机 构】
：
State Key Laboratory of Chemical Resource Engineering
【出 处】
：
中国化学快报（英文版）
【发表日期】
：
2004年期
【关键词】
：
Complex Cylindrical capsular host Quantum chemistry Reaction mechanism 
【基金项目】
：
高等学校博士学科点专项科研项目;北京化工大学校科研和教改项目
下载到本地 , 更方便阅读
下载此文 赞助VIP
声明 : 本文档内容版权归属内容提供方 , 如果您对本文有版权争议 , 可与客服联系进行内容授权或下架
论文部分内容阅读
The conformational conversion of 1,3-dioxane guest encapsulated inside a cylindrical capsular host was investigated with PM3method and single point energies were evaluated by B3LYP method. When entrapped in the capsule, the guest tumbles were slower than that in the free condition. The influences of the inner phase of the capsule on the guest conformational conversion were discussed in detail.
其他文献
A GLOBAL LINEAR AND LOCAL QUADRATIC SINGLE-STEP NONINTERIOR CONTINUATION METHOD FOR MONOTONE SEMIDEF
A noninterior continuation method is proposed for semidefinite complementarity problem (SDCP). This method improves the noninterior continuation methods recentl
期刊
Semidefi nite complementarity problemnoninterior continuation methodglobal con
L(Ω, μ) CANNOT ISOMETRICALLY CONTAIN SOME THREE-DIMENSIONAL SUBSPACES OF AM-SPACES
This article presents a novel method to prove that: let E be an AM-space and if dim E ≥ 3, then there does not exist any odd subtractiveisometric mapping from
期刊
Isometric mappingodd and subtractive mappingAM-space
RATE OF INTRAMOLECULAR CONTACT FORMATION IN PROTEINS
In this paper,we estimate the rate of contact formation between two residues in the interior of the proteins using the Szabo,Schulten,and Schulten formula with
期刊
Rate of intramolecular contact formationProbability distribution P(r)
Free radical mediated bromization of methylenecyclopropanes: Preparation of 2,4-dibromobutenes witho
A series of 2,4-dibromobutenes were synthesized by the reaction of methylenecyclopropanes with KBr in HOAc in the presence of dibenzoyl peroxide, providing an e
期刊
MethylenecyclopropaneFree radicalBromine
Synthesis and Crystal Structure of S-( + )-N'-Tertbutylaminocarbonyl-N-[3-methyl-2-(4-chlorophe
The title compound S-(+)-N'-tertbutylaminocarbonyl-N-[3-methyl-2-(4-chlorophenyl)butyryl] thiourea has been synthesized and its crystal structure was determined
期刊
crystal structureS-(+)-3-methyl-2-(4-chlorophenyl)butyryl thioureaantiviral ac
Hydrothermal Synthesis and Crystal Structure of a Cobalt(Ⅱ) Polymer with One-dimensional Chain Struc
A metal-organic coordination polymer [Co(phen)(BDC)(H2O)]n·0.5nH2BDC(H2BDC = terephthalic acid, phen = 1,10-phenanthroline) has been hydrothermally synthesized
期刊
hydrothermal synthesiscrystal structurecoordination polymer
LATTICE BOLTZMANN SIMULATIONS OF TRIAGULAR CAVITY FLOW AND FREE-SURFACE PROBLEMS
The Lattice Boltzmann Method (LBM) was investigated to solve triangular cavity flow and free-surface problems in hydraulic dynamics. Some cases of triangular ca
期刊
Lattice Boltzmann Method (LBM)triangular cavity flowshallow water equationsda
Digital Coal Mine Integrated Automation System Based on ControlNet
A three-layer model for digital communication in a mine is proposed. Two basic platforms are discussed: A uniform transmission network and a uniform data wareho
期刊
digital mineintegrated automationuniform transmission network platformuniform
A novel sensitive non-enzymatic glucose sensor
Cu nanoclusters were electrochemically deposited on the film of a Nafion-solubilized multi-wall carbon nanotubes (CNTs)modified glassy carbon electrode (CNTs-GC
期刊
Copper nanoclustersCarbon nanotubesGlucoseNon-enzymatic sensorElectrodeposit
NONCONVENTIONAL EMULSION POLYMERIZATION OF ACRYLONITRILE CATALYZED BY in situ METAL COMPLEX
Nano-sized polyacrylonitrile (PAN) particles were prepared under the catalytic effect of in situ developed CoCl2/EDTA complex with ammonium persulfate as the in
期刊
Nonconventional emulsionCoCl2/EDTA in situ complexNano particlesKineticsTEM