Ebook: Trends in Applied Theoretical Chemistry

The present volume gathers a series of selected and updated contributions presented at the International Symposium on Applied Theoretical Chemistry held in Havana, Cuba, July 2-6, 1990. This Symposium was intended to illustrate current applications of Theoretical Chemistry in different fields of Physical Chemistry. Theoretical Chemistry has become a powerful tool of investigation in all areas of Chemistry, Biochemistry, and Physical Chemistry. The plenary lectures given in the Symposium were classified into four topics: Atom-Surface Interactions, Chemical Reaction Mechanisms, Molecular Structure and Properties, and Molecular Spectroscopy. We retain the same division in this volume. Over 60 scientists from Cuba, Finland, France, Germany, Great-Britain, Hungary, Italy, Spain, Sweden, USA, USSR, and Venezuela participated in the Conference. Twenty plenary lectures were given by distinguished members of the international scientific community. Furthermore, a large number of posters were presented by younger experts in various fields of Theoretical Chemistry. This International Symposium was organized by the Faculty of Chemistry of the University of Havana and the Cuban Chemical Society. It was an opportunity to bring together in Havana several outstanding scientists from various countries of the world. Havana is worldwide renown for its wonderful climate, the hospitality of its inhabitants, and the proximity of beautiful touring resorts.

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This book is a comprehensive collection of papers presented at the International Symposium on Applied Theoretical Chemistry, held in Havana, Cuba, in 1990. The text consists of updated and refereed versions of the main lectures delivered at the conference. Subjects include modern applications of theoretical chemistry in surface sciences, reactivity, molecular structures and properties, and inverse spectroscopy.
The papers have been grouped into four sections. Section one: Chemisorption of Metal Surfaces Using a Cluster Model Approach, and Elastic Scattering of Atoms from Surfaces. Section two: Rate Constants in Polyatomic Reactions, Electrophilic Substitution in Furans, Photoreactions of Tetramethylene Sulfide, and Structural and Shape Stability along the Reaction Paths. In section three molecular structures obtained theoretically are compared with experiment, structures of substituted histamines are correlated with their biological activities, coordination complexes of Cu(II) with nitroxyl radicals are analyzed, and electron active polymers are considered theoretically. Finally, in a fourth section the vibrational spectra of small polyatomic molecules, and the torsional band structures of the electronic and vibrational spectra of some non-rigid molecules are determined and compared successfully with experimental results.