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In this thesis, IE （2-（1-imidazolyl） ethanol）, IP （L-2（S）-（1-imidazolyl） propanol）, IMP （L-2（S）-（1-imidazolyl）-3（S）-methylpentanol） and IPP （L-2（S）-（1-imidazolyl）-3-phenylpropanol） were prepared from glycine, L-alanine, L-isoleucine, L-phenylalanine, respectively. Solvent effects of MI （1-methyl imidazole）, IE, IP, IMP, and IPP were investigated using NMR and density functional theory （DFT）. The following issuess were approached:（1） 1H NMR spectra of protons on the imidazole ring of MI, IE, IP, IMP, and IPP were recorded in D2O and CDCl3, respectively. Their 1H chemical shifts （8） of Ha, Hb and Hc on the imidazole ring exhibit different spectral pattern. The distance between Hc and NI-substituent is great, and so it leads to 1H chemical shifts for Hc of all substrates in D2O and CDCl3 have almost the same values. However, Ha and Hb are near by the N1-substituent, Their 1H chemical shifts are affected by the steric effects of the N1-substituent. 1H chemical shifts of Ha in D2O increase with the increasing bulk of N1-substituent of MI, IE, IP and IMP. 1H chemical shifts of Ha in CDCl3 decrease with the increasing bulk of N1-substituent of MI, IE, IP, IMP and IPP. Meanwhile, the Hb has the similar behavor. The change in 1H chemical shifts of Ha and Hb （△δ（D2O -CDCl3）exp） for all substrates in D2O and CDCl3 increases with increasing the bulks of N1-substituent of MI, IE, IP, IMP, and IPP increasing. By analysing of three-dimensional structures of MI, IE, IP, IMP and IPP （size and form of solute and solvent）, it will be concluded that the steric effects promote intermolecular C-H…O hydrogen bonds, which originate in interactions of hydrogen atoms C-H on the imidazole ring with the oxygen of water. For example, the changes in 1H chemical shift （△δ（D2O - CDCl3）exp） of IMP in D2O and CDCl3 are mainly produced by the 3-methyl-1-pentanol group （C2H5CH（CH3）-CH-CH2OH）.（2） The global stable conformations of MI, IE, IP, BMP and IPP were obtained by rotating the C-C and / or C-N single bonds using semi-empirical method AM1 and
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