Open AccessThe Interplay and Synergism of Experiment and Quantum Chemistry in Research on Reactive Intermediates
Author(s) -
Thomas Bally
Publication year - 2005
Publication title -
chimia
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.387
H-Index - 55
eISSN - 2673-2424
pISSN - 0009-4293
DOI - 10.2533/000942905777676218
Subject(s) - reactive intermediate , quantum chemistry , chemistry , computational chemistry , reaction intermediate , work (physics) , biochemical engineering , nanotechnology , reaction mechanism , organic chemistry , physics , materials science , engineering , catalysis , thermodynamics
Three examples from the work of the author's research group on reactive intermediates are used to illustrate how fruitful interaction between experimental and computational chemistry may lead to the solution of problems that neither of the two methods could have solved without the other. It is shown that computational chemistry has indeed become an indispensable tool for the verification of spectroscopic assignments, the elucidation of reaction mechanisms, and the understanding of the factors that drive chemistry.