The Mutation of Chemistry - the Rising Importance of Ab-Initio Computational Techniques in Chemical-Research

by Schäfer, Lothar

Some of the key studies are reviewed which first demonstrated the efficacy of combined quantum-chemical computations and experimental techniques in structural chemistry. The cases illustrate a general change in the nature of chemistry from a purely empirical science to a discipline in which deductive theory, in the form of ab initio calculations, is increasingly important in guiding experimental work and resolving experimental ambiguities. Recent impact of ab initio geometries on empirical modeling procedures of macromolecules, new techniques for optimizing structures of increasing size (e.g., steroids, oligopeptides), enhanced utility of ab initio calculations in NMR and vibrational spectroscopy, all these and related phenomena demonstrate the evolution of a more theory-based chemical science.

Journal
Journal of Molecular Structure-Theochem
Volume
76
Year
1991
Start Page
5
ISBN/ISSN
2210-2728; 0166-1280
DOI
10.1016/0166-1280(91)85168-7