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Investigate the hydrogen bonding using spectroscopic properties


  With the development of the spectroscopic techniques, spectroscopy includes IR, Raman, NMR and UV/VIS has been extensively used to study the properties of substance.The spectroscopic properties exhibit properties of microstructure of the associated solution. Therefore, while the microscopic property of intermolecular interaction changes with the concentration, the macroscopic property of spectroscopic information also shows some disciplinarian. Using the spectroscopic technology to establish the relationship between the spectroscopic information and thermodynamic properties is a new field of investigating the associating systems.


[1] Xu , Z., Li, H. , Wang, C., Pan, H., Han S.,   ¡°The methyl C-H blue shift in DMF-water mixtures probed by two-dimensional FT-IR spectroscopy¡±,   J. Chem. Phys 2006, 124(24): 244502

[2] Xu , Y., Li, H. , Wang, C., Ma, L., Han, S., ¡°Prediction of vapor-liquid equilibria of alcohol-hydrocarbon systems by 1H NMR and activity coefficients at infinite dilution¡±, Ind. Eng. Chem. Res. 2005 , 44(2) ,408 .

[3] Ma, L., Li, H. , Wang, C., Xu , Y., Han, S., ¡°Prediction of Vapor-Liquid Equilibria Data from C-H Band Shifts of Raman Spectra and Activity Coefficients at Infinite Dilution in Some Aqueous Systems¡±, Ind. Eng. Chem. Res. 2005 , 44(17), 6883.

[4] Xu , Y., Li, H. , Wang, C., Han, S., ¡°Prediction of viscosity of binary system by 1H NMR and activity coefficient at infinite dilution¡±, Chem. Eng. Sci . 2005 , 60(13), 3621.

[5] Xu , Z., Li, H. , Wang, C., Wu, T., Han, S., ¡°Is the blue shift of CH group in N,N- dimethylformamide -water mixture mainly caused by C-H¡­O interaction?¡±, Chem. Phys. Lett . 2004 , 394 , 405.


Investigate the hydrogen bonding using the MD and QM


  The interaction between the molecules has been investigated using MD and QM. The electronical information of the structure have been examined at the QM level and the MD simulation could provide the environment information at the molecular level.
  The interaction between different molecules in different temperature and different concentration have been determined using the MD simulation; the interaction energies,the structures,the molecular orbitals,the atom charges,and the spectroscopic properties are calculated at the QM level.


[1] Wang, Y., Li, H. , Han, S., ¡° The chemical nature of the C-HX- (X= Cl or Br) interaction in imidazolium halide ionic liquids ¡±, J. Chem. Phys. 2005 , 124, 044504.

[2] Zhang, R.; Li, H. ; Lei, Y.; Han, S., ¡°All-atom m olecular dynamic simulations and relative NMR spectra study of weak C - H ¡­ O contacts in amide-water systems ¡±, J. Phys. Chem. B 2005, 109 , 7482.

[3] Wang, Y., Li, H. , Han, S., ¡°Structure and conformation properties of 1-butyl-3- methylimidazolium chloride ionic liquids: A density-functional theory study¡±, J. Chem. Phys. 2005 , 123,174501.

[4] Lei, Y. , Li, H. , Zhang, R. , Han, S., ¡°Molecular dynamics simulations of biotin in aqueous solution¡±, J. Phys. Chem. B 2004 , 108 , 10131.

[5] Zhang, R., Li, H. , Lei, Y., Han, S., ¡°Different weak C-H¡­O contacts in N- methylacetamide -water system: Molecular dynamics simulations and NMR experimental study¡±, J. Phys. Chem. B 2004 , 108 , 12596.


Green chemistry


  The interaction between the ionic liquids and the raw materials of the reaction may affect the reaction process significantly. The simple amine ionic liquids have been synthesized and applied in all kinds of the organic reactions in our group.The catalyzing mechanism, the interaction between the ionic liquids and the catalysis have been investigated in detail.
  How to selective activate hydrocarbons to corresponding oxides is a useful and challenging research subject in modern chemistry and is of great interest for the purposes of basic research and technology. Our research interesting in this field is mainly focused on the selective oxidation of Vitamin intermediates, such as 2,3,6-Trimethylphenol, 3,5,5-trimethylcyclohex-3-en-1-one, beta-carotene etc. In order to avoid pollution, we choose air or oxygen as oxidant by using high selective catalysts. The catalysts we used in these reactions include metal-porphyrin, metal-Schiff base, metal-acetylacetone and so on.Using ionic liquid as solvent in the oxidation reaction is also investigated and the catalysts we used are also supported on ionic liquid.


[1] Weng , J., Wang, C., Li, H. , Wang, Y., ¡°Novel quaternary ammonium ionic liquids and their use as dual solvent-catalysts in the hydrolytic reaction¡±, Green Chem. 2006 , 8 , 96.

[2] Wang, C., Guo , L., Li, H. , Wang, Y., Weng , J. Wu, L., "Preparation of simple ammonium ionic liquids and their application in the cracking of dialkoxypropanes ", Green Chem. , 2006 , accept for publication.

[3] Wang, Y., Li, H. , Wang, C., Jiang , H., ¡°Ionic liquids as catalytic green solvents for cracking reactions¡±, Chem. Commun . 2004 , 1938.

[4] Mao, J., Li, N., Li, H. , Hu , X., ¡° Novel Schiff Base Complexes as Catalysts in Aerobic Selective Oxidation of ¦Â- Isophorone ¡±, J. Mol. Catal. A. Chem., 2006, 258(1-2):178-184

Proton transfer  
  Proton transfer reaction is a subject of intense studies in both chemistry and biology. Many processes of chemistry reaction involve proton transfer step. Especial, in the oxidation reaction, proton transfer step always is rate limited step. Form the view of biology, the bio-molecule tautomerizing induced by proton transfer is one of the origin of gene mutation.
  Our research interests in the proton transfer field are focusing on what influence the proton transfer. Based on this research, we want to apply our results to the following aspects: (1) the oxidation reaction, focusing on the mechanism of C-H activation and corresponding proton transfer process; (2) biology system, focusing on the tautomerzing of nuclear acid base induced by proton transfer reaction and the corresponding gene mutation induced by the tautomerzing of nuclear acid base.

[1] Hu , X., Li, H. , Liang , W., Han, S., ¡° Therorectical study on all-metal aromatic complexes: All-metal Aromatic Hydrogen Bond¡±, Chem. Phys. Lett . 2005 , 402 , 539.

[2] Hu , X., Li, H. , Liang , W., Han, S., ¡°Exploring a new kind of aromatic hydrogen bond: hydrogen bonding to all-metal aromatic ", New J. Chem. 2005 , 29(10), 1295.

[3] Hu , X., Li, H. , Liang , W., Han, S., ¡° Therorectical study on all-metal aromatic complexes: Interaction with small gas molecule¡±, Chem. Phys. Lett . 2004 , 397 , 180.

[4] Zhang, L, Li, H.*, Hu, X., Han S., "1-NH proton of biotin is not always more active than 3-NH proton", Chem. Phys. Lett., 2006, 421(4-6):334-337

[5] Liang, W., Li, H*, Hu, X., Han, S., "Density functional studies on formamide's water-influenced proton transfer in solution", Acta Phys.-Chim. Sin., 2006, 22(7):797-803

[6] Zhang, L., Li, H.*, Hu, X., Han, S., ¡°Microenvironment control of methyl rotation induced by proton transfer¡±, J. Phys. Chem. A, 2006, 110(24):7960-7965

[7] Hu , X., Li, H. , Liang , W., Han, S., ¡°Systematic study of the tautomerism of uracil induced by proton transfer. Explore water stabilization and mutagenicity ¡±, J. Phys. Chem. B 2005, 109 , 5935.

[8] Sun, Y., Li, H. , Liang , W., Han, S., ¡°Theoretical study of the effect of water in the process of proton transfer of glycinamide ¡±, J. Phys. Chem. B 2005, 109 , 5919.

[9] Hu , X., Li, H. , Liang , W., Han, S., ¡°Theoretical study of the proton transfer of Uracil+nH2O (n=0-4): Water stabilization and mutation phenomena for uracil ¡±, J. Phys. Chem. B 2004 , 108 , 12999.

[10] Hu , X. , Li, H. , Ding, J. , Han, S., ¡°The mutagenic mechanism of A-T to G-C transition induced by 5-bromouracil. An ab initio study¡±, Biochemistry 2004 , 43 , 6361.

[11] Liang , W., Li, H.*, Hu , X., Han, S., ¡°Proton transfer of formamide+nH2O (n=0~3):    Protective and assistant effect of water molecule¡±, J. Phys. Chem. A 2004 , 108 , 10219.




  Drug delivery systems (DDS) such as lipid- or polymer-based nanoparticles can be designed to improve the pharmacological and therapeutic properties of drugs administered parenterally. We mainly study Targeted drug delivery systems by using pH-and temperature-sensitive polymers together with biotin-avidin complex technology.


[1] Tong, D., Yao , J., Li, H. , Han, S., "Synthesis and characterization of thermo- and pH-sensitive block copolymers bearing a biotin group at the PEO chain end", J. Appl . Polym . Sci . , 2006 , 102(4):3552-3558

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