-
Something wrong with this record ?
Theoretical study on the protonation of cucurbit[7]uril
E. Makrlík, P. Toman, P. Vanura,
Language English Country Slovenia
Document type Journal Article, Research Support, Non-U.S. Gov't
NLK
Directory of Open Access Journals
from 1998
Open Access Digital Library
from 1998-01-01
ROAD: Directory of Open Access Scholarly Resources
from 1954
PubMed
23878948
Knihovny.cz E-resources
- MeSH
- Imidazoles chemistry MeSH
- Models, Molecular MeSH
- Bridged-Ring Compounds chemistry MeSH
- Protons * MeSH
- Models, Theoretical * MeSH
- Publication type
- Journal Article MeSH
- Research Support, Non-U.S. Gov't MeSH
By using quantum mechanical DFT calculations, the most probable structures of the cucurbit[7]urilH3O+ and cucur-bit[7]uril'(H3O+)2 cationic complex species were derived. In these two complexes having a plane symmetry, each of the considered H3O+ cations is bound by relatively strong hydrogen bonds to the corresponding carbonyl oxygens of the parent cucurbit[7]uril macrocycle.
- 000
- 00000naa a2200000 a 4500
- 001
- bmc13031418
- 003
- CZ-PrNML
- 005
- 20131023103631.0
- 007
- ta
- 008
- 131002s2013 xv f 000 0|eng||
- 009
- AR
- 035 __
- $a (PubMed)23878948
- 040 __
- $a ABA008 $b cze $d ABA008 $e AACR2
- 041 0_
- $a eng
- 044 __
- $a xv
- 100 1_
- $a Makrlík, Emanuel $u Czech University of Life Sciences, Prague, Kamycká 29, 165 21 Prague 6, Czech Republic. makrlik@centrum.cz
- 245 10
- $a Theoretical study on the protonation of cucurbit[7]uril / $c E. Makrlík, P. Toman, P. Vanura,
- 520 9_
- $a By using quantum mechanical DFT calculations, the most probable structures of the cucurbit[7]urilH3O+ and cucur-bit[7]uril'(H3O+)2 cationic complex species were derived. In these two complexes having a plane symmetry, each of the considered H3O+ cations is bound by relatively strong hydrogen bonds to the corresponding carbonyl oxygens of the parent cucurbit[7]uril macrocycle.
- 650 _2
- $a přemostěné cyklické sloučeniny $x chemie $7 D001952
- 650 _2
- $a imidazoly $x chemie $7 D007093
- 650 _2
- $a molekulární modely $7 D008958
- 650 12
- $a teoretické modely $7 D008962
- 650 12
- $a protony $7 D011522
- 655 _2
- $a časopisecké články $7 D016428
- 655 _2
- $a práce podpořená grantem $7 D013485
- 700 1_
- $a Toman, Petr $u -
- 700 1_
- $a Vanura, Petr $u -
- 773 0_
- $w MED00182161 $t Acta chimica Slovenica $x 1318-0207 $g Roč. 60, č. 2 (2013), s. 416-9
- 856 41
- $u https://pubmed.ncbi.nlm.nih.gov/23878948 $y Pubmed
- 910 __
- $a ABA008 $b sig $c sign $y a $z 0
- 990 __
- $a 20131002 $b ABA008
- 991 __
- $a 20131023104224 $b ABA008
- 999 __
- $a ok $b bmc $g 995505 $s 829863
- BAS __
- $a 3
- BAS __
- $a PreBMC
- BMC __
- $a 2013 $b 60 $c 2 $d 416-9 $i 1318-0207 $m Acta chimica Slovenica $n Acta Chim Slov $x MED00182161
- LZP __
- $a Pubmed-20131002
