Derivation and visualization of molecular properties

This chapter reviews the derivation and visualization of molecular properties other than conformations. It also concentrates on electronic properties. It is indeed true that in most computer-aided molecular design (CAMD) applications, it is necessary to go beyond the structural model by clothing it using selected electronic properties that help in rationalizing or predicting the chemical behavior of the compound. To this end, various “property builders,” as compared with the well known structural model builders, based mostly on the quantum chemical methods are reviewed. The chapter emphasizes the local properties that can be advantageously represented as a complement of molecular models. Historically, molecular orbitals (MOs) were the first electronic property to be visualized on simple graphics hardware such as printers, plotters, etc. before being advantageously represented on the screen of PCs and workstations. The chapter presents and discusses properties amenable to graphical representations only, excluding all the global properties such as spectroscopic ones that in any case are of little use in CAMD.

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