Zobrazeno 1 - 10
of 48
pro vyhledávání: '"Dieter Klapstein"'
Autor:
Jian Yin, Michael K. Gilson, Werner M. Nau, Rebecca Sure, Khaleel I. Assaf, Stefan Grimme, Zheng-Wang Qu, Mara Florea, Niel M. Henriksen, Jens Antony, Dieter Klapstein, Andreas Hansen
Publikováno v:
The journal of physical chemistry. B. 121(49)
The host-guest complexation of hydrocarbons (22 guest molecules) with cucurbit[7]uril (CB7) was investigated in aqueous solution. Association constants were determined by using the indicator displacement strategy, which allows binding constant determ
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::bee31f6900a92b0be08a24dbc22d6437
https://pubmed.ncbi.nlm.nih.gov/29470074
https://pubmed.ncbi.nlm.nih.gov/29470074
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 909:66-74
A computational study of 1,3-cyclohexadiene and some 5,6-disubstituted derivatives is presented. We examine the geometry, vibrational frequencies, and barrier to inversion of 1,3-cyclohexadiene, and discuss how these change with level of theory from
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1be651302c43cfac97552b5154b9683c
https://doi.org/10.1016/j.theochem.2009.05.027
https://doi.org/10.1016/j.theochem.2009.05.027
Publikováno v:
Chemical Physics. 349:263-268
The photoelectron (PE) spectra of some 3-monosubstituted 2-methylpropenes H 2 C C(CH 3 )CH 2 X [X = Cl, Br, I, OH, OMe, OEt, SH, SMe, SEt, N(Me) 2 and N(Et) 2 ] have been recorded. A preliminary analysis is presented indicating some trends in the ion
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0c4c4b6480f69d2455b7bc7e2a7a9627
https://doi.org/10.1016/j.chemphys.2008.02.052
https://doi.org/10.1016/j.chemphys.2008.02.052
Publikováno v:
The Journal of Organic Chemistry. 62:5128-5132
Oxidation and ionization potentials of azoalkanes have been measured and combined with the available literature data to afford a data set of ten cyclic, bicyclic, and polycyclic derivatives with a wide structural variation. A linear correlation (r =
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2a3839a9ee060a0d52082229ef97492a
https://doi.org/10.1021/jo970574v
https://doi.org/10.1021/jo970574v
Publikováno v:
Journal of the American Chemical Society. 117:12578-12592
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::401d05770b2e57b9aa4009b7bd65165a
https://doi.org/10.1021/ja00155a022
https://doi.org/10.1021/ja00155a022
Autor:
Walter J. Balfour, Werner M. Nau, Cyril J Gillis, Dieter Klapstein, Nicole L Campbell, Scott G. Fougère
Publikováno v:
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. 51:787-798
Vibrational data for five carbonyl isothiocyanates XCONCS, with XF, Cl, Br, MeO and EtO, and for acetyl isothiocyanate CH 3 CONCS are reported. Detailed assignments for the infrared and Raman data of the -F, -Cl and -CH 3 species are g
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::490ab2ef6ff95ec4e81f96adc8e1dcb9
https://doi.org/10.1016/0584-8539(94)00199-l
https://doi.org/10.1016/0584-8539(94)00199-l
Publikováno v:
The journal of physical chemistry. A. 116(13)
Cyanoformyl chloride and cyanoformyl bromide, XC(O)CN (X = Cl and Br), have been investigated in the gas phase by UV photoelectron and mid-infrared spectroscopies. The ground-state geometries of the neutral molecules have been obtained from quantum-c
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::439d5a3a329a267b53ac3eeed1fdb63d
https://pubmed.ncbi.nlm.nih.gov/22409314
https://pubmed.ncbi.nlm.nih.gov/22409314
Publikováno v:
Spectrochimica Acta Part A: Molecular Spectroscopy. 50:1039-1046
The infrared and Raman spectra of carbonyl diisocyanate have been recorded. Vibrational assignments have been made on the basis that two planar conformations are present both in the liquid and vapour phases: cis—cis and cis—trans . Simple normal
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b84677dcc0f5f63dab9125918ec04924
https://doi.org/10.1016/0584-8539(94)80025-1
https://doi.org/10.1016/0584-8539(94)80025-1
Autor:
Dieter Klapstein, Werner M. Nau
Publikováno v:
Spectrochimica Acta Part A: Molecular Spectroscopy. 50:307-316
The gas phase IR, gas phase UV and solution 13 C NMR spectroscopic data for seven carbonyl isocyanates XCONCO and eight acyl isocyanates RCONCO are reported. The IR group frequencies are assigned and substituent-frequency relationships ar
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::56f8875c088f9b105f6e610e6c07669a
https://doi.org/10.1016/0584-8539(94)80059-6
https://doi.org/10.1016/0584-8539(94)80059-6
Autor:
Werner M. Nau, Dieter Klapstein
Publikováno v:
Journal of Molecular Structure. 317:59-67
Variable temperature studies were performed on the gas phase infrared spectrum of chlorocarbonyl isocyanate. The conformeric band assignments for several fundamental vibrations are compared with earlier analyses. The higher stability of the transoid
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::06dba772aebccda31788085abfa5d117
https://doi.org/10.1016/0022-2860(93)07865-t
https://doi.org/10.1016/0022-2860(93)07865-t