Determination of covalent bond orders and atomic valence indices using topological features of the experimental electron density.
We present an approach for the determination of covalent bond orders from the experimental electron density and its derivatives at the bond critical points. An application of this method to a series of organic compounds has shown that it provides a bonding quantification that is in reasonable agreement with that obtained by orbital theory. The 'experimental' atomic valence indices are also defined and their significance for the characterization of chemical problems is discussed.
Tsirelson
Vladimir G
VG
Mendeleev University of Chemical Technology, 9 Miusskaya Square, 125047 Moscow, Russia. tsirel@muctr.edu.ru
Bartashevich
Ekaterina V
EV
Stash
Adam I
AI
Potemkin
Vladimir A
VA