Preliminary modelling as the first stage of targeted organic synthesis

Abstract

The review aims to present a classification and applicability analysis of methods for preliminary molecular modelling for targeted organic, catalytic and biocatalytic synthesis. The following three main approaches are considered as a primary classification of the methods: modelling of the target – ligand coordination without structural information on both the target and the resulting complex; calculations based on experimentally obtained structural information about the target; and dynamic simulation of the target – ligand complex and the reaction mechanism with calculation of the free energy of the reaction. The review is meant for synthetic chemists to be used as a guide for building an algorithm for preliminary modelling and synthesis of structures with specified properties. The bibliography includes 353 references.

Information Entropy in Chemistry: An Overview

“…The common approach to rationalizing and quantifying molecular compounds deals with molecular topology [30,31]. This level of structural chemistry does not focus on electronic structure of atoms.…”

“…where N is the number of atoms in a crystal and ln 2 is hereinafter the conversion factor between the natural and binary logarithms of the left and right parts of Equation (30). As follows from the equation, configuration entropy reduces the structural complexity of a crystal [95].…”