Zobrazeno 1 - 10
of 30
pro vyhledávání: '"Danuta Rusinska-Roszak"'
Publikováno v:
Molecules, Vol 28, Iss 2, p 536 (2023)
The energies of the O−H∙∙∙O=C intramolecular hydrogen bonds were compared quantitatively for the series of ortho-disubstituted benzenes and Z-isomers of olefins via a molecular tailoring approach. It was established that the hydrogen bond ene
Externí odkaz:
https://doaj.org/article/d2fc9228a3984eb58c65672233dacf37
Publikováno v:
Journal of computational chemistryREFERENCES. 43(23)
Both the experimental and calculated data reveal that a strong NH⋯OС intramolecular hydrogen bond closing the seven-membered quasi-cycle is formed in the Z-isomers of pyrrolylenones. Comparison of the NH⋯OС intramolecular hydrogen b
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ea1a418441c658ecbbcdc9ac647eff2e
https://pubmed.ncbi.nlm.nih.gov/35851685
https://pubmed.ncbi.nlm.nih.gov/35851685
Publikováno v:
Physical Chemistry Chemical Physics. 22:22190-22194
The molecular tailoring approach is recognized to be an efficient tool for quantifying the strength of the push-pull effect in molecules with internal charge transfer.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::bd270c5e78788ea75559adbad3888746
https://doi.org/10.1039/d0cp04432f
https://doi.org/10.1039/d0cp04432f
Publikováno v:
Journal of computational chemistryREFERENCES. 43(9)
Using the molecular tailoring approach, a total energy scale for the push-pull effect in the range from -40 to 100 kcal/mol is created for the wide series of neutral, charged and doubly charged compounds on the chalcone platform. Taking into account
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f00850e50d6e8faefdbee2c662a1f645
https://pubmed.ncbi.nlm.nih.gov/35175632
https://pubmed.ncbi.nlm.nih.gov/35175632
Autor:
Danuta Rusinska-Roszak
Publikováno v:
Molecules, Vol 22, Iss 3, p 481 (2017)
Intramolecular hydrogen bonding (HB) is one of the most studied noncovalent interactions of molecules. Many physical, spectral, and topological properties of compounds are under the influence of HB, and there are many parameters used to notice and to
Externí odkaz:
https://doaj.org/article/fed89e66f598421193a92af73f2facac
Autor:
Marek Lozynski, Danuta Rusinska-Roszak
Publikováno v:
Journal of Molecular Graphics and Modelling. 105:107884
A predictive model for intramolecular hydrogen bond energy (EHB) calculation of polyaromatic ortho-hydroxyaldehydes based on a set of small, functionalized hydrocarbons is developed. The complete data set of 18 compounds was used for this study. The
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9766098295fdb3a50b79be60b779494f
https://doi.org/10.1016/j.jmgm.2021.107884
https://doi.org/10.1016/j.jmgm.2021.107884
Autor:
Magdalena Jeszka-Skowron, Danuta Rusinska-Roszak, Iwona Zaporowska-Stachowiak, Tomasz Grześkowiak, Agnieszka Zgoła-Grześkowiak
Publikováno v:
European journal of mass spectrometry (Chichester, England). 24(6)
The results of research on selected drugs used in palliative care are presented, including fentanyl, tramadol, metoclopramide, hyoscine butylbromide, midazolam, haloperidol, levomepromazine and clonazepam. Interpretation of their ESI mass spectra obt
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f43f71f254638e8347f8175e1482fa0d
https://pubmed.ncbi.nlm.nih.gov/30400754
https://pubmed.ncbi.nlm.nih.gov/30400754
Publikováno v:
Journal of Separation Science. 36:1104-1111
SPE method is a very popular technique, and is commonly used for the prepurification, concentration, and isolation of different organic compounds from variable matrices. In this work, the optimization of SPE process was carried out. The breakthrough
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::19f475274126738d42e5237049f6c729
https://doi.org/10.1002/jssc.201200917
https://doi.org/10.1002/jssc.201200917
Autor:
Monika Pietrzyńska, Josef Jampilek, Danuta Rusinska-Roszak, Ferdinand Devínsky, Miloš Lukáč, Rafał Tomczak, Jakub Mikołajczyk, Adam Voelkel, Joanna Zembrzuska, Tomasz Buchwald
Publikováno v:
European journal of pharmaceutical sciences : official journal of the European Federation for Pharmaceutical Sciences. 93
A method based on experimental and in silico evaluations for investigating interactions of organic phosphates and phosphonates with hydroxyapatite was developed. This quick and easy method is used for determination of differences among organophosphor
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::16e66d128f5a04f5dcb4dfa341ad64b3
https://pubmed.ncbi.nlm.nih.gov/27552905
https://pubmed.ncbi.nlm.nih.gov/27552905
Autor:
Marek Lozynski, Danuta Rusinska-Roszak
Publikováno v:
Journal of Molecular Modeling. 15:859-869
Using ab initio methods, we have studied conformations of the de(sidechain)de(dioxy)difluoroepothilone model to quantify the effect of stability change between the exo and endo conformers of the epoxy ring. The DFT minimization of the macrolactone ri
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e19fef9b8ed8b8b5e8a27921aac6a45f
https://doi.org/10.1007/s00894-008-0428-3
https://doi.org/10.1007/s00894-008-0428-3