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Justus Liebig s Annalen der Chemie
Article . 2017 . Peer-reviewed
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4π electron b n monocycles stability and anti aromaticity

Authors: Marija Baranac‐Stojanović;

4π electron b n monocycles stability and anti aromaticity

Abstract

This is a theoretical (DFT) study of the impact of electronic structural changes, induced by B–N/C–C isosterism, on two basic properties of 4π‐electron antiaromatic system, that is, stability and antiaromaticity. The main driving force for the nonplanarity of B2N2 rings is electrostatic energy, and that for a ring with one B–N unit is the relief of Pauli repulsion. The charge‐separation instability, inherent for a 1,3‐B,N relationship, turns the ground state of the BCNC system to an aromatic triplet, which is less stable than the isomeric BNCC system, mostly because of larger Pauli interactions. The alternating BNBN connectivity is favoured primarily by orbital interaction energy and, secondarily, by better electrostatic attraction. The C–C → B–N substitution weakens the antiaromatic character, except that for a 1,3‐B,N relationship, which results in increased antiaromaticity in the closed‐shell state relative to that of cyclobutadiene.q

Country
Serbia
Related Organizations
Keywords

Density functional calculations, Aromaticity, Conjugation, Heterocycles, Bond theory

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citations
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
10
Top 10%
Average
Average
Green