The Inverted Bond in [1.1.1]Propellane is a Charge-Shift Bond†
Wei Wu Prof.
State Key Laboratory of Physical Chemistry of Solid Surfaces and Department of Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005 (P.R. China), Fax: (+86) 592-218-4708
Search for more papers by this authorJunjing Gu
State Key Laboratory of Physical Chemistry of Solid Surfaces and Department of Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005 (P.R. China), Fax: (+86) 592-218-4708
Search for more papers by this authorJinshuai Song
State Key Laboratory of Physical Chemistry of Solid Surfaces and Department of Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005 (P.R. China), Fax: (+86) 592-218-4708
Search for more papers by this authorSason Shaik Prof.
Institute of Chemistry and The Lise Meitner-Minerva Center for Computational Quantum Chemistry, The Hebrew University, Jerusalem, 91904 (Israel), Fax: (+972) 2-658-4680
Search for more papers by this authorPhilippe C. Hiberty Prof.
Laboratoire de Chimie Physique, Groupe de Chimie Théorique, CNRS UMR 8000, Université de Paris-Sud, 91405 Orsay Cédex (France), Fax: (+33) 1-6941-6175
Search for more papers by this authorWei Wu Prof.
State Key Laboratory of Physical Chemistry of Solid Surfaces and Department of Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005 (P.R. China), Fax: (+86) 592-218-4708
Search for more papers by this authorJunjing Gu
State Key Laboratory of Physical Chemistry of Solid Surfaces and Department of Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005 (P.R. China), Fax: (+86) 592-218-4708
Search for more papers by this authorJinshuai Song
State Key Laboratory of Physical Chemistry of Solid Surfaces and Department of Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005 (P.R. China), Fax: (+86) 592-218-4708
Search for more papers by this authorSason Shaik Prof.
Institute of Chemistry and The Lise Meitner-Minerva Center for Computational Quantum Chemistry, The Hebrew University, Jerusalem, 91904 (Israel), Fax: (+972) 2-658-4680
Search for more papers by this authorPhilippe C. Hiberty Prof.
Laboratoire de Chimie Physique, Groupe de Chimie Théorique, CNRS UMR 8000, Université de Paris-Sud, 91405 Orsay Cédex (France), Fax: (+33) 1-6941-6175
Search for more papers by this authorThe research in Xiamen is supported by the Natural Science Foundation of China (No 20533020, 20873106) and the National Basic Research Program of China (204CB719902). S.S. is supported by an ISF grant (16/06)
Abstract
Gebunden, aber wie? Eine Ab-initio-Studie von [1.1.1]Propellan spricht für eine starke σ-Bindung zwischen den beiden Brückenkopf-Kohlenstoffatomen, die aber weder klassisch kovalent noch klassisch ionisch, sondern eine Ladungsverschiebungsbindung ist, in der die Resonanzenergie zwischen kovalenten und ionischen Strukturen die Hauptrolle spielt. Insofern spiegelt die zentrale Bindung in [1.1.1]Propellan die Einfachbindung in Difluor gut wider.
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