About: Intramolecular Pnicogen Interactions in PHF(CH2)nPHF (n=26) Systems

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	A computational study of the intramolecular pnicogen bond in PHF(CH2)nPHF (n=26) systems was carried out. For each compound, two different conformations, (R,R) and (R,S), were considered on the basis of the chirality of the phosphine groups. The characteristics of the closed conformers, in which the pnicogen interaction occurs, were compared with those of the extended conformer. In several cases, the closed conformations are more stable than the extended conformations. The calculated interaction energies of the pnicogen contact, by means of isodesmic reactions, provide values between 3.4 and 26.0 kJmol1. Atoms in molecules and electron localization function analysis of the electron density showed that the systems in the closed conformations with short PP distances have a partial covalent character in this interaction. The calculated absolute chemical shieldings of the P atoms showed an exponential relationship with the PP distance. In addition, a search in the Cambridge crystallographic database was carried out to detect those compounds with a potential intramolecular pnicogen bond in the solid phase. A computational study of the intramolecular pnicogen bond in PHF(CH2)nPHF (n=26) systems was carried out. For each compound, two different conformations, (R,R) and (R,S), were considered on the basis of the chirality of the phosphine groups. The characteristics of the closed conformers, in which the pnicogen interaction occurs, were compared with those of the extended conformer. In several cases, the closed conformations are more stable than the extended conformations. The calculated interaction energies of the pnicogen contact, by means of isodesmic reactions, provide values between 3.4 and 26.0 kJmol1. Atoms in molecules and electron localization function analysis of the electron density showed that the systems in the closed conformations with short PP distances have a partial covalent character in this interaction. The calculated absolute chemical shieldings of the P atoms showed an exponential relationship with the PP distance. In addition, a search in the Cambridge crystallographic database was carried out to detect those compounds with a potential intramolecular pnicogen bond in the solid phase. (en)
Title	Intramolecular Pnicogen Interactions in PHF(CH2)nPHF (n=26) Systems Intramolecular Pnicogen Interactions in PHF(CH2)nPHF (n=26) Systems (en)
skos:prefLabel	Intramolecular Pnicogen Interactions in PHF(CH2)nPHF (n=26) Systems Intramolecular Pnicogen Interactions in PHF(CH2)nPHF (n=26) Systems (en)
skos:notation	RIV/61388963:_____/13:00394154!RIV14-AV0-61388963
http://linked.open...avai/predkladatel	Ústav organické chemie a biochemie AV ČR, v. v. i.
http://linked.open...avai/riv/aktivita	I
http://linked.open...avai/riv/aktivity	I
http://linked.open...iv/cisloPeriodika	8
http://linked.open...vai/riv/dodaniDat	2014
http://linked.open...aciTvurceVysledku	Sanchez-Sanz, Goar Trujillo, Cristina
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	Ústav organické chemie a biochemie AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	80949
http://linked.open...ai/riv/idVysledku	RIV/61388963:_____/13:00394154
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	electron density shift; intramolecular interactions; ab initio calculations; pnicogens; electrostatic interactions (en)
http://linked.open.../riv/klicoveSlovo	electron density shift intramolecular interactions pnicogens ab initio calculations electrostatic interactions
http://linked.open...odStatuVydavatele	DE - Spolková republika Německo
http://linked.open...ontrolniKodProRIV	[1BB5DEF70620]
http://linked.open...i/riv/nazevZdroje	ChemPhysChem
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	2 (xsd:int)
http://linked.open...cetTvurcuVysledku	4 (xsd:int)
http://linked.open...UplatneniVysledku	2013
http://linked.open...v/svazekPeriodika	14
http://linked.open...iv/tvurceVysledku	Alkorta, I. Elguero, J. Sanchez-Sanz, Goar Trujillo, Cristina
http://linked.open...ain/vavai/riv/wos	000319415900019
issn	1439-4235
number of pages	10 (xsd:int)
http://bibframe.org/vocab/doi	10.1002/cphc.201300145

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