TARKIBIDA N VA S BO‘LGAN TFM-1 KOMPLEKS HOSIL QILUVCHI SORBENTNING BOG‘ TABIATI, ATOMLARINING XUSUSIYATLARINING KVANT KIMYOVIY TAVSIFI

Abstract

Quantum chemical calculations are increasingly being used by researchers in various fields of physics and chemistry today. In many cases, they also serve as the only direct source of information on the structure and energy of molecular transition states. In this article, the reactivity of the TFM-1 sorbent molecule is investigated using quantum chemical calculation programs Avogadro, Hyper Chem 8.01, and Asselrys MS Modeling 3.0.1 with the constrained Semi-empirical (UHF) method, applying the SCF-MO approach with the semi-empirical AM1, MNDO, PM3, RM1, and MINDO3 methods on an Intel Pentium 1.40 GHz computer.