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Multiple hydrogen-bonding interactions between macrocyclic triurea and F(-), Cl(-), Br(-), I(-) and NO(3)(-): a theoretical investigation 期刊论文
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2011, 卷号: 13, 期号: 16, 页码: 7384-7395
Chen, YS; Pan, XL; Yan, H; Tan, NH
浏览  |  Adobe PDF(3676Kb)  |  收藏  |  浏览/下载：281/48  |  提交时间：2012/07/25
Selective Anion Complexation  Sulfate-binding Protein  Solvation Free-energy  Ief-pcm Model  Ab-initio  Dissociation-constants  Conformational Control  Successive Residues  Crystal-structures  Monovalent Anions  
Study of syntheses and specific rotations of (S)-3-phenylhexan-3-ol and its derivatives 期刊论文
TETRAHEDRON-ASYMMETRY, 2008, 卷号: 19, 期号: 7, 页码: 808-815
作者:  Liao, Tou-Gen;  Ren, Jie;  Fan, Hua-Fang;  Xie, Ming-Jin;  Zhu, Hua-Jie
Adobe PDF(271Kb)  |  收藏  |  浏览/下载：338/149  |  提交时间：2011/11/24
Density-functional Theory  Ab-initio Calculation  Electronic Circular-dichroism  Coupled-cluster Calculations  Molecular Optical Rotations  Absolute-configuration  Chiral Molecules  Hartree-fock  Esters  Stereochemistry  
Structure Revision of Hassananes with Use of Quantum Mechanical C-13 NMR Chemical Shifts and UV-Vis Absorption Spectra 期刊论文
J. Phy. Chem. A, 2008, 卷号: 112, 期号: 47, 页码: 12132-12139
Yang, J; Huang, SX; Zhao, QS
Adobe PDF(281Kb)  |  收藏  |  浏览/下载：404/134  |  提交时间：2011/11/24
Density-functional Theory  Efficient Implementation  Excitation-energies  Natural-products  C-23 Terpenoids  Response Theory  Salvia-apiana  Ab-initio  Skeleton  Stereochemistry  
Vibralactone: A lipase inhibitor with an unusual fused beta-lactone produced by cultures of the basidiomycete Boreostereum vibrans 期刊论文
ORGANIC LETTERS, 2006, 卷号: 8, 期号: 25, 页码: 5749-5752
作者:  Liu, Dong-Ze;  Wang, Fei;  Liao, Tou-Gen;  Tang, Jian-Guo;  Steglich, Wolfgang;  Zhu, Hua-Jie;  Liu, Ji-Kai
Adobe PDF(45Kb)  |  收藏  |  浏览/下载：804/149  |  提交时间：2011/11/24
Ab-initio Calculation  Optical-rotation  Microbial Metabolite  Neuroblastoma-cells  Stereum-purpureum  Lactacystin  Tetrahydrolipstatin  Orlistat  Catalyst  Acid  
Theoretical investigation of ion pair S(N)2 reactions of alkali isothiocyanates with alkyl halides. Part 1. Reaction of lithium isothiocyanate and methyl fluoride with inversion mechanism 期刊论文
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2005, 卷号: 101, 期号: 1, 页码: 104-112
Zhu, HJ; Ren, Y; Ren, J; Chu, SY
浏览  |  Adobe PDF(195Kb)  |  收藏  |  浏览/下载：538/172  |  提交时间：2012/10/12
Ab Initio  Inversion Mechanism  Isothiocyanate  Reaction Pathway  s(n)2  Thiocyanate  Transition-state Structure  Nucleophilic-substitution Reactions  Retention Mechanisms  Configuration  
A theoretical study of the ion pair S(N)2 reaction between lithium isocyanates with methyl fluoride with inversion and retention mechanism 期刊论文
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2004, 卷号: 686, 期号: 1-3, 页码: 65-70
作者:  Zhu, HJ;  Ren, Y;  Ren, J
浏览  |  Adobe PDF(216Kb)  |  收藏  |  浏览/下载：271/89  |  提交时间：2012/10/12
Cyanate And isoCyanate  Ion Pair s(n)2 reactIon  Ab Initio  Inversion And Retention Mechanism