ИСТИНА |
Войти в систему Регистрация |
|
ИСТИНА ИНХС РАН |
||
Topological ideas in chemistry are very popular. Chemists love topology, although not many of them can precisely explain what a hell it is, that is to say - platonically. The reason is threefold. First is, of course, the immence efficiency of the basically \"topological\" language used in organic chemistry. Chemists learn it by heart, this their mother language. Second, is the disaster which happened to the mathematical education of chamists and of the Natural Science students in general. It is difficult to be inspired by a math course the summit of which is the the least squares method. This is the main source of the title gap: working chemists feel that something is kept in secret from them and start looking for an enlightment somewhere beyond the regular math courses and regular physical thinking about chemistry. Third, the lack of mathematical education prevents them from real understanding of the physics underlying chemistry: quantum and statistical. In the present talk we discuss the quantum mechanical/quantum chemical reasons of efficiency of the \"old\" language of organic chemistry and try to pave the way towards more general synthesis of the quantum chemical and topological/structural ideas. This work is supported by the RFBR through the grant No 14-03-00867. References A.L. Tchougréeff, A.M. Tokmachev. Deductive Molecular Mechanics of sp3 Carbon Atom. Int. J. Quant. Chem. 96 (2004) 175-184. A.L. Tchougréeff. SO(4) Group and Deductive Molecular Mechanics. J. Mol. Struct. THEOCHEM 630 (2003) 243-263. A.L. Tchougréeff, A.M. Tokmachev. Deductive Molecular Mechanics of sp3 Nitrogen Atom and Its Application to Analysis of a QM/MM Interface. Int. J. Quant. Chem. 100 (2004) 667-676. A.M. Tokmachev, A.L. Tchougréeff. Transferability of Parameters of Strictly Local Geminals\' Wave Function and Possibility of Sequential Derivation of Molecular Mechanics. J. Comp. Chem. 26 (2005) 491-505. A.L. Tchougréeff. Deriving a mechanistic model for potential energy surface of coordination compounds of nontransition elements. Int. J. Quant. Chem. 107 (2007) 2519-2538. A.L. Tchougréeff, A.M. Tokmachev, I. Mayer. Towards a possible ab initio molecular mechanics. Transferability of density matrix elements. Int. J. Quant. Chem. 107 (2007) 2539-2555. A.L. Tchougréeff. Hybrid Methods of Molecular Modeling. - 346 p., Springer (2008).