Camphor computational studies

Camphor has served as a prototypical molecule for CD studies for a number of years. It has maintained that role in more recent investigations of photoelectron CD, where it has also quickly become the most studied system with papers describing PECD in the valence shell [36, 64, 65], the C 1 core region [56] and combined computational studies of both [57]. 

Verdaguer, X., Vazquez, J., Fuster, G., Bernardes-Genisson, V., Greene, A. E., Moyano, A., Pericas, M. A., Riera, A. Camphor-Derived, Chelating Auxiliaries for the Highly Diastereoselective Intermolecular Pauson-Khand Reaction Experimental and Computational Studies. J. 

Another detailed comparative study of B-spline and CMS-Xa calculations that has been presented [57] addresses core and valence-shell PECD in camphor. For this molecule, a substantial amount of relevant experimental PECD data for the core [56] and valence-shell ionization [36, 56, 64, 65] is now available, allowing a full three-way comparison to be performed. Detailed discussion of the interpretation of the experimental results achieved with these calculations is deferred until Section VI.B, but it is helpful here to summarize the conclusions regarding the computational approaches. 

While TD-DFT continuum calculations for molecules, such as camphor, are not yet quite practicable, efforts to create highly parallel computer codes capable of tackling this scale of problem are expected to be fruitful soon. In the meantime TD-DFT studies for computahonaUy less demanding small molecules [66-68] or highly symmetric molecules, such as SFg [79], have provided indicahons of the general value of the inclusion of electron response effects. 

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