Computational Chemistry

Chapter 9

Selected Literature Highlights, Books,

Websites, Software and Hardware

The yeoman work in any science...is done by the experimentalist, who must keep the

theoretician honest.

Michio Kaku, Professor of theoretical physics, City University of New York

AbstractSpecific applications of some concepts and methods are discussed.
Useful information on the literature is provided, and the merits and capabilities of
various software packages are presented. The chapter concludes with a note on
hardware developments.

9.1 From the Literature......................................................

A small smorgasbord of published papers will be discussed here, to show how some
of the things that we have seen in previous chapters have appeared in the literature.
The four topics of this section (oxirene, nitrogen pentafluoride, pyramidane
and nitrogen polymers), and several others, are addressed in more detail in another
book [ 1 ].

9.1.1 Molecules.........................................................

9.1.1.1 Oxirene. To Be or Not to Be

Let’s start with what looks like a simple problem: what can computational
chemistry tell us about oxirene (oxacyclopropene, Fig.9.1; the oxirene literature
till 1983 has been reviewed [ 2 ]). Labelling one of the carbons of a diazo ketone
(R–C(N 2 )–CO–R) can lead to a ketene with scrambled labelling. After excluding
the possibility of scrambling in the diazo compound, this indicates that an oxirene

E.G. Lewars,Computational Chemistry,
DOI 10.1007/978-90-481-3862-3_9,#Springer ScienceþBusiness Media B.V. 2011

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