Studies on the steric structure and stability of the gas-phase complexes of macrocyclic receptors with anions using ion mobility - mass spectrometry, collision-induced dissociation and computational methods
2016/21/B/ST4/03876
Keywords
Descriptors
- ST4_3: Metody spektroskopowe i spektrometryczne
- ST4_4: Struktura i architektura molekularna
- ST4_15: Chemia teoretyczna i obliczeniowa
Panel
ST4 – Chemistry: physical chemistry/chemical physics, theoretical chemistry, analytical chemistry, inorganic chemistry, organic chemistry, method development
Host institution
Instytut Chemii Organicznej Polska Akademia Nauk
Voivodeship: mazowieckie
Principal investigator (from the host institution)
prof. Witold Aleksander Danikiewicz
Number of co-investigators in the project: 4
Call
OPUS 11 – announced on 2016-03-15
- Amount awarded
- 703 200 PLN
- Project start date
- 2017-02-06
- Project end date
- 2021-11-05
- Project duration
- 57 months (the same as in the proposal)
- Project status
- Project settled
Project description
Download the project description in a pdf file
Note — project descriptions were prepared by the authors of the applications themselves and placed in the system in an unchanged form.
Equipment purchased [PL]
- Aktualizacja programu Gaussian do wersji 16.
- Komputer obliczeniowy. Cost: 8 199 PLN
- Pakiet programów chemii kwantowej "Spartan" (Windows i Linux). Cost: 20 200 PLN
- Program do obliczeń kwantowo-chemicznych Spartan v.20. Cost: 9 547 PLN
- Zaawansowana wieloprocesorowa stacja robocza.. Cost: 85 000 PLN
Information in the final report
Publication in academic press/journals (2)
-
Beyond Size Complementary Factors in Anion-Tetralactam Macrocycle Complexes: From Intrinsic Gas-Phase to Solvent-Predicted Stabilities
- Authors:
- Magdalena Zimnicka, Kinga Kozlowska, Witold Danikiewicz,
- Academic press:
- Journal of Organic Chemistry (year: 2020, volume: 85, pages: 8990-9000), Publisher: American Chemical Society
- Status:
- Published
- DOI:
- 10.1021/acs.joc.0c00917 – link to the publication
-
Ion mobility mass spectrometry - an efficient tool for the analysis of conformational switch of macrocyclic receptors upon anion binding
- Authors:
- Magdalena M. Zimnicka, Elina Kalenius, Janusz Jurczak, Witold Danikiewicz
- Academic press:
- Analyst (year: 2021, volume: 146, pages: 5337-5346), Publisher: The Royal Society of Chemistry
- Status:
- Published
- DOI:
- 10.1039/d1an00958c – link to the publication