Spherical aromaticity and electron delocalization in C 8 and B 4 N 4 cubic systems

The electronic structure of the two isoelectronic species C8 and B4N4 has been studied at several ab initio levels (Hartree–Fock, CASSCF, CASPT2, and coupled cluster). For both systems, the total position spread tensor and the electron entropy have been computed and compared. These quantities are in...

Full description

Saved in:
Bibliographic Details
Published inTheoretical chemistry accounts Vol. 138; no. 1; pp. 1 - 12
Main Authors Buse Chaglayan, Huran, Ahmad W, Nadia Ben Amor, Brumas, Véronique, Evangelisti, Stefano, Leininger, Thierry
Format Journal Article
LanguageEnglish
Published Heidelberg Springer Nature B.V 01.01.2019
Subjects
Aromaticity
Clusters
Electron mobility
Electron spin
Electronic structure
Electrons
Tensors
Online AccessGet full text

Cover

More Information
Summary:The electronic structure of the two isoelectronic species C8 and B4N4 has been studied at several ab initio levels (Hartree–Fock, CASSCF, CASPT2, and coupled cluster). For both systems, the total position spread tensor and the electron entropy have been computed and compared. These quantities are indicators that give insight into the electron mobility (and, in the case of the spread, the behavior of different-spin electrons), and are a measure of the multi-reference character of an electronic wavefunction. Our results indicate that the two systems are deeply different. In fact, the C8 cluster shows a pronounced multi-reference character. The B4N4 system, on the other hand, is very well described by a single reference wave function. Analysis of ground-state electronic structure unveils different electron delocalization behavior in the studied systems.
ISSN:1432-881X
1432-2234
DOI:10.1007/s00214-018-2387-9