Phosphorus As a Simultaneous Electron-Pair Acceptor in Intermolecular P center dot center dot center dot N Pnicogen Bonds and Electron-Pair Donor to Lewis Acids

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F13%3A00393029" target="_blank" >RIV/61388963:_____/13:00393029 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1021/jp401480y" target="_blank" >http://dx.doi.org/10.1021/jp401480y</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/jp401480y" target="_blank" >10.1021/jp401480y</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Phosphorus As a Simultaneous Electron-Pair Acceptor in Intermolecular P center dot center dot center dot N Pnicogen Bonds and Electron-Pair Donor to Lewis Acids

Popis výsledku v původním jazyce

Ab initio MP2/aug'-cc-pVTZ calculations have been performed to investigate the structures and energies of binary complexes LA:PH2F and LA:PH3 and of ternary complexes LA:H2FP:NFH2 and LA:H3P:NH3 in which the pnicogen-bonded P atom also acts as an electron-pair donor to a Lewis acid (LA), for LA = BH3, NCH, ClH, FH, FCl, and HLi. Hydrogen bonds, halogen bonds, and dative covalent bonds are found at P in some cases, depending on the nature of the Lewis acid. HLi forms a lithium bond with P only in the binary complex HLi:PH3. The binding energies of ternary complexes exhibit a classical synergistic effect, although the computed cooperativity may be overestimated due to neglect of the interaction of the Lewis acid with NH2F or NH3 in some cases. The hydrogen-bonding Lewis acids appear to have little effect on the strength of the P center dot center dot center dot N bond, while the remaining Lewis acids strengthen the pnicogen bond. P-31 absolute chemical shieldings increase in LA:H2FP:NFH2

Název v anglickém jazyce

Phosphorus As a Simultaneous Electron-Pair Acceptor in Intermolecular P center dot center dot center dot N Pnicogen Bonds and Electron-Pair Donor to Lewis Acids

Popis výsledku anglicky

Ab initio MP2/aug'-cc-pVTZ calculations have been performed to investigate the structures and energies of binary complexes LA:PH2F and LA:PH3 and of ternary complexes LA:H2FP:NFH2 and LA:H3P:NH3 in which the pnicogen-bonded P atom also acts as an electron-pair donor to a Lewis acid (LA), for LA = BH3, NCH, ClH, FH, FCl, and HLi. Hydrogen bonds, halogen bonds, and dative covalent bonds are found at P in some cases, depending on the nature of the Lewis acid. HLi forms a lithium bond with P only in the binary complex HLi:PH3. The binding energies of ternary complexes exhibit a classical synergistic effect, although the computed cooperativity may be overestimated due to neglect of the interaction of the Lewis acid with NH2F or NH3 in some cases. The hydrogen-bonding Lewis acids appear to have little effect on the strength of the P center dot center dot center dot N bond, while the remaining Lewis acids strengthen the pnicogen bond. P-31 absolute chemical shieldings increase in LA:H2FP:NFH2

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

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Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2013

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Physical Chemistry A

ISSN

1089-5639

e-ISSN

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Svazek periodika

117

Číslo periodika v rámci svazku

14

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

9

Strana od-do

3133-3141

Kód UT WoS článku

000317551400026

EID výsledku v databázi Scopus

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