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Statements

Subject Item
n2:RIV%2F00216208%3A11310%2F11%3A10104278%21RIV12-MSM-11310___
rdf:type
skos:Concept n12:Vysledek
rdfs:seeAlso
http://dx.doi.org/10.1007/s10870-011-0137-0
dcterms:description
The crystal structures of the title compounds consist of 1,4-dimethyl-1,4-diazabicyclo[2.2.2]octane-1,4-diium cation [C(8)H(18)N(2)](2+) and [H(2)PO(4)](-) or [HSO(4)](-) anions. Both crystal structures are monoclinic, the structure of the dihydrogen phosphate (I) is non-centrosymmetric (P2(1)) with a = 6.4090(2) , b = 13.6920(5) , c = 7.6140(3) , beta = 94.620(2)A degrees, V = 665.97(4) (3), Z = 2; whereas the unit cell of the hydrogen sulphate (II) is centrosymmetric (P2(1)/c) with a = 13.8460(2) , b = 12.6610(2) , c = 8.0360(2) , beta = 99.5800(12) degrees, V = 1389.10(5) (3), Z = 4. Both the structures are formed by the different bonding patterns of the anions interlinked by strong and moderate O-H center dot center dot center dot O hydrogen bonds. While the structure of (I) consists of a two-dimensional network of the hydrogen bonded dihydrogen phosphates, the infinite chains of the hydrogen bonded hydrogen sulphates are the basic building unit of the structure (II). In addition to the dominant electrostatic interaction the divalent cations stabilize themselves in the structures by forming several C-H center dot center dot center dot O hydrogen bonds to the oxygen atoms of the anions. The IR spectra of both the compounds are strongly affected by the hydrogen bonds whose influence on OH stretching vibrations is analysed by means of the DFT calculations in the solid state. The crystal structures of the title compounds consist of 1,4-dimethyl-1,4-diazabicyclo[2.2.2]octane-1,4-diium cation [C(8)H(18)N(2)](2+) and [H(2)PO(4)](-) or [HSO(4)](-) anions. Both crystal structures are monoclinic, the structure of the dihydrogen phosphate (I) is non-centrosymmetric (P2(1)) with a = 6.4090(2) , b = 13.6920(5) , c = 7.6140(3) , beta = 94.620(2)A degrees, V = 665.97(4) (3), Z = 2; whereas the unit cell of the hydrogen sulphate (II) is centrosymmetric (P2(1)/c) with a = 13.8460(2) , b = 12.6610(2) , c = 8.0360(2) , beta = 99.5800(12) degrees, V = 1389.10(5) (3), Z = 4. Both the structures are formed by the different bonding patterns of the anions interlinked by strong and moderate O-H center dot center dot center dot O hydrogen bonds. While the structure of (I) consists of a two-dimensional network of the hydrogen bonded dihydrogen phosphates, the infinite chains of the hydrogen bonded hydrogen sulphates are the basic building unit of the structure (II). In addition to the dominant electrostatic interaction the divalent cations stabilize themselves in the structures by forming several C-H center dot center dot center dot O hydrogen bonds to the oxygen atoms of the anions. The IR spectra of both the compounds are strongly affected by the hydrogen bonds whose influence on OH stretching vibrations is analysed by means of the DFT calculations in the solid state.
dcterms:title
Dihydrogen Phosphate and Hydrogen Sulphate of 1,4-Dimethyl-1,4-diazabicyclo[2.2.2]octane-1,4-diium: Crystal Structures, Hydrogen Bonding and Infrared Spectra Dihydrogen Phosphate and Hydrogen Sulphate of 1,4-Dimethyl-1,4-diazabicyclo[2.2.2]octane-1,4-diium: Crystal Structures, Hydrogen Bonding and Infrared Spectra
skos:prefLabel
Dihydrogen Phosphate and Hydrogen Sulphate of 1,4-Dimethyl-1,4-diazabicyclo[2.2.2]octane-1,4-diium: Crystal Structures, Hydrogen Bonding and Infrared Spectra Dihydrogen Phosphate and Hydrogen Sulphate of 1,4-Dimethyl-1,4-diazabicyclo[2.2.2]octane-1,4-diium: Crystal Structures, Hydrogen Bonding and Infrared Spectra
skos:notation
RIV/00216208:11310/11:10104278!RIV12-MSM-11310___
n12:predkladatel
n21:orjk%3A11310
n3:aktivita
n20:Z n20:S
n3:aktivity
S, Z(MSM0021620857)
n3:cisloPeriodika
10
n3:dodaniDat
n19:2012
n3:domaciTvurceVysledku
n14:5337607 n14:3157962 n14:8026041
n3:druhVysledku
n4:J
n3:duvernostUdaju
n16:S
n3:entitaPredkladatele
n13:predkladatel
n3:idSjednocenehoVysledku
194686
n3:idVysledku
RIV/00216208:11310/11:10104278
n3:jazykVysledku
n7:eng
n3:klicovaSlova
DFT molecular dynamics; Hydrogen sulphate; Dihydrogen phosphate; Short hydrogen bonds; 1,4-Dimethyl-1,4-dizabicyclo[2.2.2]octane
n3:klicoveSlovo
n11:Dihydrogen%20phosphate n11:DFT%20molecular%20dynamics n11:Hydrogen%20sulphate n11:Short%20hydrogen%20bonds n11:4-Dimethyl-1 n11:4-dizabicyclo%5B2.2.2%5Doctane n11:1
n3:kodStatuVydavatele
NL - Nizozemsko
n3:kontrolniKodProRIV
[C67859DBACE7]
n3:nazevZdroje
Journal of Chemical Crystallography
n3:obor
n15:CA
n3:pocetDomacichTvurcuVysledku
3
n3:pocetTvurcuVysledku
4
n3:rokUplatneniVysledku
n19:2011
n3:svazekPeriodika
41
n3:tvurceVysledku
Císařová, Ivana Smrčok, Lubomír Havlíček, David Kaman, Ondřej
n3:wos
000294827500022
n3:zamer
n10:MSM0021620857
s:issn
1074-1542
s:numberOfPages
8
n6:doi
10.1007/s10870-011-0137-0
n17:organizacniJednotka
11310