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  • Twenty two hydrogen-bonded and improper blue-shifting hydrogen-bonded complexes were studied by means of the HF, MP2 and B3LYP methods using the 6-31G(d,p) and 6-311++G(d,p) basis sets. In contrast to the standard H bonding, the origin of the improper blue-shifting H bonding is still not fully understood. Contrary to a frequently presented idea, the electric field of the proton acceptor cannot solely explain the different behavior of the H-bonded and improper blue-shifting H-bonded complexes. Compression of the hydrogen bond due to different attractive forces-dispersion or electrostatics-makes an important contribution as well.
  • Twenty two hydrogen-bonded and improper blue-shifting hydrogen-bonded complexes were studied by means of the HF, MP2 and B3LYP methods using the 6-31G(d,p) and 6-311++G(d,p) basis sets. In contrast to the standard H bonding, the origin of the improper blue-shifting H bonding is still not fully understood. Contrary to a frequently presented idea, the electric field of the proton acceptor cannot solely explain the different behavior of the H-bonded and improper blue-shifting H-bonded complexes. Compression of the hydrogen bond due to different attractive forces-dispersion or electrostatics-makes an important contribution as well. (en)
  • Byly zkoumány dvacet dva komplexy s vodíkovou vazbou a nepravou vodíkovou vazbou prostřednictvím metod HF, MP2, a B3LYP za použití 6-31G(d,p) a 6-311++G(d,p) bazí AO. Na rozdíl od standardní vodíkové vazby není původ nepravé vodíkové vazby stále ještě plně vysvětlen. V rozporu s často předpokládanou myšlenkou nemůže rozdílné chování komplexů s vodíkovou vazbou a nepravou vodíkovou vazbou vysvětlovat pouze elektrické pole protonového akceptoru. Zkrácení vodíkové vazby působením různých přitažlivých sil - disperzní nebo elektrostatické rovněž přispívá významným způsobem. (cs)
Title
  • On differences between hydrogen bonding and improper blue-shifting hydrogen bonding
  • On differences between hydrogen bonding and improper blue-shifting hydrogen bonding (en)
  • Rozdíly mezi vodíkovou vazbou a nepravou vodíkovou vazbou (cs)
skos:prefLabel
  • On differences between hydrogen bonding and improper blue-shifting hydrogen bonding
  • On differences between hydrogen bonding and improper blue-shifting hydrogen bonding (en)
  • Rozdíly mezi vodíkovou vazbou a nepravou vodíkovou vazbou (cs)
skos:notation
  • RIV/61388963:_____/05:00020883!RIV06-MSM-61388963
http://linked.open.../vavai/riv/strany
  • 609;617
http://linked.open...avai/riv/aktivita
http://linked.open...avai/riv/aktivity
  • P(GA203/05/0009), P(LC512), Z(AV0Z40550506)
http://linked.open...iv/cisloPeriodika
  • 4
http://linked.open...vai/riv/dodaniDat
http://linked.open...aciTvurceVysledku
http://linked.open.../riv/druhVysledku
http://linked.open...iv/duvernostUdaju
http://linked.open...titaPredkladatele
http://linked.open...dnocenehoVysledku
  • 534331
http://linked.open...ai/riv/idVysledku
  • RIV/61388963:_____/05:00020883
http://linked.open...riv/jazykVysledku
http://linked.open.../riv/klicovaSlova
  • ab initio calculations; density functional calculations; H-bonding (en)
http://linked.open.../riv/klicoveSlovo
http://linked.open...odStatuVydavatele
  • DE - Spolková republika Německo
http://linked.open...ontrolniKodProRIV
  • [EA673853C3A9]
http://linked.open...i/riv/nazevZdroje
  • ChemPhysCHem
http://linked.open...in/vavai/riv/obor
http://linked.open...ichTvurcuVysledku
http://linked.open...cetTvurcuVysledku
http://linked.open...vavai/riv/projekt
http://linked.open...UplatneniVysledku
http://linked.open...v/svazekPeriodika
  • 6
http://linked.open...iv/tvurceVysledku
  • Hobza, Pavel
  • Zierkiewicz, W.
  • Jurečka, Petr
http://linked.open...n/vavai/riv/zamer
issn
  • 1439-4235
number of pages
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