Structural Studies of Novel and Functional Compounds : Development of Theoretical Calculation Based on known X-Ray Structures

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The purpose of the present study is to determine many X-ray structures of novel compounds and finally to propose theoretically unknown molecules more accurately due to use the known structures. We had already possessed interesting and important X-ray structures of novel compounds and from now on, we intend to X-ray structural studies continuously. We carried out the revision the running software on the workstation purchased at the present research funds in 1994-1995, and at the same time determined many unique X-ray structures. However, it is unsuccessful in the application of theoretical calculation in order to explain the unusual properties. At present (1998), we have collected the more structural data and succeeded to obtain the suitable results by use of the semi-empirical MO calculation. We have already read papers on the following subjects.1.Syntheses and Structures of Novel Hyper-coordinate Silicon, Germanium, and Tin Compounds having Toropolonate Ligands (ISNA-8,8th International Symposium on Novel Aromatic Compounds, Braunschweig, Germany, 30.07-04.08,1995)2.Consideration of MO Calculations for Transition State in the Tntermolecular Condensation of Allyl Stanane. (13the Meeting of Fundamental Organic Chemistry, 11.01-11.03,1996)3.Crystal Structure and Theoretical Calculation for Thiacalix [4] arenes (2nd Symposium of Organic Crystallographic Society, 9.27-9.28,1997)4.Molecular Assembly by Azulenequinones by Week Hydrogen Bonds (2nd Symposium of Organic Crystallographic Society, 9.27-9.28,1997)