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

本研究的目的是确定新化合物的许多x射线结构，并最终由于使用已知结构而更准确地提出理论上未知的分子。我们已经掌握了一些有趣而重要的新化合物的x射线结构，今后我们将继续进行x射线结构的研究。我们在1994-1995年用现有科研经费购买的工作站上对运行软件进行了修订，同时确定了许多独特的x射线结构。然而，在应用理论计算来解释这些不寻常的性质方面是不成功的。目前（1998），我们已经收集了更多的结构数据，并成功地利用半经验MO计算得到了合适的结果。我们已经读过下列题目的论文。2.具有四极膦配体的新型超配位硅、锗、锡化合物的合成和结构（ISNA-8，第八届新型芳香族化合物国际研讨会，布伦瑞克，德国，30.07-04.08,1995）烯丙基Stanane跨分子缩合过渡态MO计算的思考。（13）基础有机化学学术会议，1996,11.01-11.03)3 .硫氰酸钡芳烃的晶体结构与理论计算（有机晶体学会第2届学术研讨会，1997年9月27-9月28日）azulenequinone通过周氢键组装分子（第2届有机晶体学会学术研讨会，1997年9月27-9月28日）

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)