title: Exploring Chemical Space with the Alchemical Derivatives.
abstract: In this paper, we verify the usefulness of the alchemical derivatives in the prediction of chemical properties. We concentrate on the stability of the transmutation products, where the term "transmutation" means the change of the nuclear charge at an atomic site at constant number of electrons. As illustrative transmutations showing the potential of the method in exploring chemical space, we present some examples of increasing complexity starting with the deprotonation, continuing with the transmutation of the nitrogen molecule, and ending with the substitution of isoelectronic B-N units for C-C units and N units for C-H units in carbocyclic systems. The basis set influence on the qualitative and quantitative accuracies of the alchemical predictions was investigated. The alchemical deprotonation energy (from the second order Taylor expansion) correlates well with the vertical deprotonation energy and can be used as a preliminary indicator for the experimental deprotonation energy. The results of calculations for the BN derivatives of benzene and pyrene show that this method has great potential for efficient and accurate scanning of chemical space.
authors.affiliation: Institute of Physical Chemistry, Polish Academy of Sciences , Kasprzaka 44/52, PL-01-224 Warsaw, Poland.
authors.forename: Robert
authors.initials: R
authors.lastname: Balawender
authors.affiliation: Institute of Physical Chemistry, Polish Academy of Sciences , Kasprzaka 44/52, PL-01-224 Warsaw, Poland.
authors.forename: Meressa A
authors.initials: MA
authors.lastname: Welearegay
authors.affiliation: Faculty of Chemistry, University of Warsaw , Pasteura 1, PL-02-093 Warsaw, Poland.
authors.forename: Michał
authors.initials: M
authors.lastname: Lesiuk
authors.affiliation: Eenheid Algemene Chemie, Vrije Universiteit Brussel, Faculteit Wetenschappen , Pleinlaan 2, B-1050 Brussels, Belgium.
authors.forename: Frank
authors.initials: F
authors.lastname: De Proft
authors.affiliation: Eenheid Algemene Chemie, Vrije Universiteit Brussel, Faculteit Wetenschappen , Pleinlaan 2, B-1050 Brussels, Belgium.
authors.forename: Paul
authors.initials: P
authors.lastname: Geerlings