About: Cation-.pi. complexes between alkali metal cation and para-halogenophenols. Structures, binding energies and thermodynamic properties: DFT study and CCSD(T) complete basis set limit calculations

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About: Cation-.pi. complexes between alkali metal cation and para-halogenophenols. Structures, binding energies and thermodynamic properties: DFT study and CCSD(T) complete basis set limit calculations Goto Sponge NotDistinct Permalink

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	Byly provedeny DFT studie komplexů kationtů alkalických kovů (Li+, Na+, K+) s fenolem a parahalogenfenolem (X=F, Cl, Br). (cs) Density functional (B3LYP) studies have been undertaken on the molecular structures, binding energies and thermodynamic properties of type complexes formed by alkali metal cations (Li+, Na+, K+) with phenol (Ph), and para-halogenophenols, p-XPh (X F, Cl, Br). The performance of the DFT procedure forMþ(phenol) complexes was verified by performing the complete basis set limit calculations at the CCSD(T) level. Density functional (B3LYP) studies have been undertaken on the molecular structures, binding energies and thermodynamic properties of type complexes formed by alkali metal cations (Li+, Na+, K+) with phenol (Ph), and para-halogenophenols, p-XPh (X F, Cl, Br). The performance of the DFT procedure forMþ(phenol) complexes was verified by performing the complete basis set limit calculations at the CCSD(T) level. (en)
Title	Cation-.pi. complexes between alkali metal cation and para-halogenophenols. Structures, binding energies and thermodynamic properties: DFT study and CCSD(T) complete basis set limit calculations Kation – .pi. komplexy mezi kationty alkalických kovů a para-halogenfenoly. Struktury, vazebné energie a termodynamické vlastnosti: DFT a CCSD(T) výpočty s s kompletní bazí AO (cs) Cation-.pi. complexes between alkali metal cation and para-halogenophenols. Structures, binding energies and thermodynamic properties: DFT study and CCSD(T) complete basis set limit calculations (en)
skos:prefLabel	Cation-.pi. complexes between alkali metal cation and para-halogenophenols. Structures, binding energies and thermodynamic properties: DFT study and CCSD(T) complete basis set limit calculations Kation – .pi. komplexy mezi kationty alkalických kovů a para-halogenfenoly. Struktury, vazebné energie a termodynamické vlastnosti: DFT a CCSD(T) výpočty s s kompletní bazí AO (cs) Cation-.pi. complexes between alkali metal cation and para-halogenophenols. Structures, binding energies and thermodynamic properties: DFT study and CCSD(T) complete basis set limit calculations (en)
skos:notation	RIV/61388963:_____/06:00048041!RIV07-AV0-61388963
http://linked.open.../vavai/riv/strany	2317;2325
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(LN00A032), Z(AV0Z40550506)
http://linked.open...iv/cisloPeriodika	13/14
http://linked.open...vai/riv/dodaniDat	2007
http://linked.open...aciTvurceVysledku	Hobza, Pavel Černý, Jiří
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	467883
http://linked.open...ai/riv/idVysledku	RIV/61388963:_____/06:00048041
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	DFT; cations; complexes (en)
http://linked.open.../riv/klicoveSlovo	cations complexes DFT
http://linked.open...odStatuVydavatele	GB - Spojené království Velké Británie a Severního Irska
http://linked.open...ontrolniKodProRIV	[93333EBED9ED]
http://linked.open...i/riv/nazevZdroje	Molecular Physics
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...vavai/riv/projekt	Structure and dynamics of complex molecular systems and biomolecules
http://linked.open...UplatneniVysledku	2006
http://linked.open...v/svazekPeriodika	104
http://linked.open...iv/tvurceVysledku	Hobza, Pavel Černý, Jiří Michalska, D. Zierkiewicz, W.
http://linked.open...n/vavai/riv/zamer	Regulace biologických procesů: Chemické modulátory vybraných systémů významných pro medicínu a zemědělství
issn	0026-8976
number of pages	9 (xsd:int)

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