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In this work, molecular structures of nine local anesthetic compounds have been investigated. These anesthetic compounds are, Bupivacaine, Mepivacaine, Ropivacaine, Lidocaine, Etidocaine, Prilocaine, Procaine, Chloroprocaine, Tetracaine. In the first phase of the research, theoretical and semi-emprical studies have been carried out by using ALCHEMY (MM3-PM3) programs to reach most probable molecular conformations. Some structural knowledge related with Bupivacaine and Mepivacaine have been used as incident information of semi-emprical calculations [1-2]. On the other hand, the effects of different substituents (-CH3, -OH, -Br, -Cl, etc.) have been investigated in the each of above mentioned compounds. At the end of these studies, chemical diagrams and molecular conformations of new defined anesthetic compounds have been determined. In the second phase, IR, X-ray single and powder diffraction methods were used to see the effect of substituents in the crystal and/or molecular structures. Synthesis of the most probable and new defined compounds have been tried, obtained and common structural information was compared with the help of the first results. The relationship between structure and properties has been tried to explain. Beside these studies, some SAXS models of nano aggregations occurred in the solution of some anesthetic compounds like that of Tetracaine have been constructed and investigated for our next studies on SWAXS applications of local anesthetics [3].

Investigation of different substituents' affects to the crystal and molecular structures in some anesthetic compounds