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Topological Analysis of Electron Densities: Is the Presence of an Atomic Interaction Line in an Equilibrium Geometry a Sufficient Condition for the Existence of a Chemical Bond?
Author(s) -
Haaland Arne,
Shorokhov Dimitry J.,
Tverdova Natalya V.
Publication year - 2004
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.200400663
Subject(s) - adamantane , antibonding molecular orbital , density functional theory , electron density , atom (system on chip) , electron , line (geometry) , chemistry , crystallography , physics , atomic physics , geometry , topology (electrical circuits) , computational chemistry , quantum mechanics , atomic orbital , mathematics , organic chemistry , combinatorics , computer science , embedded system
The structure, energetics, and electron density in the inclusion complex of He in adamantane, C 10 H 16 , have been studied by density functional theory calculations at the B3LYP6‐311++G(2p,2d) level. Topological analysis of the electron density shows that the He atom is connected to the four tertiary t C atoms in the cage by atomic interaction lines with (3,−1) critical points. The calculated dissociation energy of the complex He@adamantane(g)=adamantane(g) + He(g) of Δ E =−645 kJ mol −1 nevertheless shows that the He– t C interactions are antibonding .