Quantum chemical calculation of amino-substituted but-2-yne dications: Distonic and gitonic character?

The tetrakis‐dimethylamino substituted but‐2‐yne dication 1 and related model cations are investigated by DFT, MP2, CCSD and CCSD(T)) quantum chemical calculations to elucidate structural and electronic details, energy barriers and conformational preferences in order to rationalize experimental NMR‐...

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Veröffentlicht in:	Journal of physical organic chemistry 2014-04, Vol.27 (4), p.367-372
Hauptverfasser:	Kottmann, Jakob, Wassiljew, Olga, Drandarov, Konstantin, Kantlehner, Willi, Siehl, Hans-Ullrich
Format:	Artikel
Sprache:	eng
Schlagworte:	CCSD CCSD(T)) calculations DFT gitonic and distonic dications MP2 stable carbocations
Online-Zugang:	Volltext
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Beschreibung
Zusammenfassung:	The tetrakis‐dimethylamino substituted but‐2‐yne dication 1 and related model cations are investigated by DFT, MP2, CCSD and CCSD(T)) quantum chemical calculations to elucidate structural and electronic details, energy barriers and conformational preferences in order to rationalize experimental NMR‐spectra and crystallographic structural data of tetrafluoroborate and tetraphenylborate salts of 1. Very small energy differences (
ISSN:	0894-3230 1099-1395
DOI:	10.1002/poc.3232