Computational chemistry matrix isolation studies

However, not all reactive intermediates are kind enough to provide spectroscopic signatures that allow their immediate and unambiguous identification, and it is therefore often necessary to compare those signatures to ones obtained by means of modeling calculations (the reader may note that with this we leave the realm of forensic analogy that we have perhaps already stretched too far). In fact, many recent matrix isolation studies owe their success to the tremendous advances in the field of computational chemistry, and to the increased availability of the hard- and software required to carry out such calculations. This simation provides an opportunity for much creative work in the field of reactive intermediates, but it also implies an obligation on the part of those who use such methods to apply them with due care and circumspection. 

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