About: Counterion-Induced Inversion of Conformer Stability of a [5]Helquat Dication

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
rdfs:seeAlso	http://dx.doi.org/10.1002/cplu.201200009
Description	Helquats are a recently introduced class of compounds, which can be perceived as a combination of helicenes with the skeleton of bispyridinium ions such as paraquat. In addition to their helical shape, some of these compounds can also adopt saddle-like conformations. The focus here is on a specific [5]helquat dication HQ2+, which is investigated by various experimental techniques in condensed media as well as in the gas phase in combination with parallel computational studies. For this compound, the helical form is strongly favored in the free dication HQ2+ in the gas phase as well as in the condensed-phase salts [HQ2(+) . 2X-], whereas in the singly charged ion pairs in the gas phase, the saddle conformer [SQ2(+) . X-] is significantly more stable than the helical form [HQ2(+) . X-] for a number of anions X-. The reason for this inversion of stability in the binary ion pairs is that the saddle conformer has a central binding pocket, in which the anion can interact with both pyridinium centers, whereas the more compact helix conformer permits the anion to approach only a single cationic center efficiently. Helquats are a recently introduced class of compounds, which can be perceived as a combination of helicenes with the skeleton of bispyridinium ions such as paraquat. In addition to their helical shape, some of these compounds can also adopt saddle-like conformations. The focus here is on a specific [5]helquat dication HQ2+, which is investigated by various experimental techniques in condensed media as well as in the gas phase in combination with parallel computational studies. For this compound, the helical form is strongly favored in the free dication HQ2+ in the gas phase as well as in the condensed-phase salts [HQ2(+) . 2X-], whereas in the singly charged ion pairs in the gas phase, the saddle conformer [SQ2(+) . X-] is significantly more stable than the helical form [HQ2(+) . X-] for a number of anions X-. The reason for this inversion of stability in the binary ion pairs is that the saddle conformer has a central binding pocket, in which the anion can interact with both pyridinium centers, whereas the more compact helix conformer permits the anion to approach only a single cationic center efficiently. (en)
Title	Counterion-Induced Inversion of Conformer Stability of a [5]Helquat Dication Counterion-Induced Inversion of Conformer Stability of a [5]Helquat Dication (en)
skos:prefLabel	Counterion-Induced Inversion of Conformer Stability of a [5]Helquat Dication Counterion-Induced Inversion of Conformer Stability of a [5]Helquat Dication (en)
skos:notation	RIV/00216208:11310/12:10127590!RIV13-GA0-11310___
http://linked.open...avai/predkladatel	Přírodovědecká fakulta
http://linked.open...avai/riv/aktivita	I P Z
http://linked.open...avai/riv/aktivity	I, P(GA203/08/1428), P(GAP207/10/2391), Z(AV0Z40550506), Z(MSM0021620857)
http://linked.open...iv/cisloPeriodika	8
http://linked.open...vai/riv/dodaniDat	2013
http://linked.open...aciTvurceVysledku	Císařová, Ivana
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Univerzita Karlova v Praze / Přírodovědecká fakulta
http://linked.open...dnocenehoVysledku	128930
http://linked.open...ai/riv/idVysledku	RIV/00216208:11310/12:10127590
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	mass spectrometry; ion pairs; helical molecules; dications; density functional calculations; conformers (en)
http://linked.open.../riv/klicoveSlovo	ion pairs mass spectrometry dications conformers helical molecules density functional calculations
http://linked.open...odStatuVydavatele	DE - Spolková republika Německo
http://linked.open...ontrolniKodProRIV	[F5481B7171D5]
http://linked.open...i/riv/nazevZdroje	ChemPlusChem [online]
http://linked.open...in/vavai/riv/obor	CC
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	10 (xsd:int)
http://linked.open...vavai/riv/projekt	Capillary electrophoresis with multidimensinal detection and its application to separation and characterization of biopolymers Synthesis of Helquats and their Organocatalytic Applications
http://linked.open...UplatneniVysledku	2012
http://linked.open...v/svazekPeriodika	77
http://linked.open...iv/tvurceVysledku	Císařová, Ivana Kašička, Václav Koval, Dušan Révész, Agnes Schröder, Detlef Severa, Lukáš Teplý, Filip Šaman, David Švec, Pavel Jirásek, Michael
http://linked.open...ain/vavai/riv/wos	000307401800003
http://linked.open...n/vavai/riv/zamer	Regulace biologických procesů: Chemické modulátory vybraných systémů významných pro medicínu a zemědělství Nové molekulární systémy pro pokročilé aplikace prospěšné pro zdraví a šetrné k životnímu prostředí
issn	2192-6506
number of pages	12 (xsd:int)
http://bibframe.org/vocab/doi	10.1002/cplu.201200009
http://localhost/t...ganizacniJednotka	11310
is http://linked.open...avai/riv/vysledek of	Counterion-Induced Inversion of Conformer Stability of a [5]Helquat Dication

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