Prediction of a New Delocalised Bonding Motif between Group 15 or Group 16 Atoms

• Published in: Chemphyschem Vol. 12; no. 13; pp. 2405 - 2408
• Main Authors: Bühl, Michael, Kilian, Petr, Woollins, J. Derek
• Format: Journal Article
• Language: English
• Published: Weinheim WILEY-VCH Verlag 12.09.2011; WILEY‐VCH Verlag; Wiley
• Subjects: Atomic and molecular physics; Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations); chemical bond; computational chemistry; Density-functional theory; electron delocalization; Electronic structure of atoms, molecules and their ions: theory; Exact sciences and technology; naphthalene derivatives; Physics; quantum chemistry; Substituent effect; Iron Complexes; Molecular structure; chemical bond; Theoretical study; quantum chemistry; Electron delocalization; computational chemistry; Phosphorus Organic compounds; Electronic structure; Naphthalene; Chemical bonds; Density functional method; Ruthenium Complexes; naphthalene derivatives
• ISSN: 1439-4235; 1439-7641
• DOI: 10.1002/cphc.201100423

Fixed bonds: Using suitably constrained molecular scaffolds, electron delocalisation over four centers can be enforced in X‐E‐E‐X moieties (where E=group 15 or 16 element, X=acceptor, see picture). Identified through DFT calculations, a new facet of chemical bonding is waiting to be discovered.