Anionic_OCN_C

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File	Size	Format	Retrieve
OCN_C_EM.xyz	8.47 kB	Co-ordinate Animation format	Download
control	2.88 kB	Unknown	Download
output.cml	74.73 kB	Chemical Markup Language	Download

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Manuscript title: Selective binding of nitrate by a neutral bis(calix[4]pyrrole) [2]rotaxane

Full metadata record

DC Field	Value	Language
dc.contributor.author	Aragay, Gemma	-
dc.date.accessioned	2024-06-13T05:49:34Z	-
dc.date.available	2024-08-07T05:59:33Z	-
dc.date.created	2024-06-13T07:49:33.383083+02:00	-
dc.date.issued	2024-06-13T07:49:33.383083+02:00	-
dc.identifier.uri	https://iochem-bd.iciq.es/browse/handle/100/69796	-
dc.description	Anionic complex of OCN at C-hemisphere	-
dc.publisher	Institute of Chemical Research of Catalonia	-
dc.publisher	ICREA	-
dc.relation	Original title: Selective binding of nitrate by a neutral bis(calix[4]pyrrole) [2]rotaxane DOI: 10.1039/d4qo01190b	*
dc.relation.uri	http://dx.doi.org/10.1039/d4qo01190b	*
dc.rights	CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2024	-
dc.rights.uri	http://creativecommons.org/licenses/by/4.0/	-
dc.subject	Molecular recognition	-
dc.subject	Rotaxanes	-
dc.subject	Supramolecular chemistry	-
dc.title	Anionic_OCN_C	-
dc.type	dataset	-
dc.date.updated	2024-06-13T05:49:34Z	-
cml.program.name	TURBOMOLE	en
cml.program.version	7.0	en
cml.method	DFT	en
cml.basisset	def2-SVP	en
cml.multiplicity	0	en
cml.charge	-1.000000	en
cml.energy.value	-4767.180004381	en
cml.energy.units	Eh	en
cml.formula.generic	C90H89N18O4	en
cml.calculationtype	Geometry optimization	en
cml.hassolvent	false	en
cml.hasvibrationalfrequencies	false	en
cml.numberofjobs	1	en
cml.hasmolecularorbitals	false	en
Appears in Collections:	Rotaxane_2

Please use this identifier to cite or link to this item: https://iochem-bd.iciq.es/browse/handle/100/69796

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