Projects funded by the NCN
Computational and mass spectrometric studies on the mechanisms of the reactions of nitroarenes with nucleophiles
2012/05/B/ST4/01161
Keywords:
nitroarenes sigma-adducts nucleophilic substitution mass spectrometry molecular modeling
Descriptors:
- ST4_3: Molecular architecture and structure
- ST4_14: Catalysis
- ST4_15: Colloid chemistry
Panel:
ST4 - Chemistry: physical chemistry/chemical physics, theoretical chemistry, analytical chemistry, inorganic chemistry, organic chemistry, method development
Host institution :
Instytut Chemii Organicznej PAN
woj. mazowieckie
Principal investigator (from the host institution):
Number of co-investigators in the project: 4
Call: OPUS 3 - announced on 2012-03-15
Amount awarded: 343 840 PLN
Project start date (Y-m-d): 2013-03-05
Project end date (Y-m-d): 2016-09-04
Project duration:: 42 months (the same as in the proposal)
Project status: Project settled
Equipment purchased [PL]
- Zaawansowana 2-procesorowa stacja robocza (48 000 PLN)
- Komputer typu laptop z podstawowym pakietem oprogramowania. (5 000 PLN)
- Pakiet programów do obliczeń kwantowo-chemicznych "Spartan" v. 10 dla Linuksa (15 500 PLN)
- Licencja na program "ChemDraw".
Information in the final report
- Publication in academic press/journals (2)
- Competition between Nucleophilic Substitution of Halogen (SNAr) versus Substitution of Hydrogen (SNArH) - A Mass Spectrometry and Computational StudyAuthors:Kacper Błaziak, Mieczysław Mąkosza, Witold DanikiewiczAcademic press:Chemistry - A European Journal (rok: 2015, tom: 21, strony: 6048-6051), Wydawca: WileyStatus:PublishedDOI:10.1002/chem.201406542 - link to the publication
- How really proceeds nucleophilic aromatic substitution in nitroarenes? Computational and experimental verificationAuthors:Kacper Błaziak, Witold Danikiewicz, Mieczysław MąkoszaAcademic press:Journal of the American Chemical Society (rok: 2016, tom: 138, strony: 7276-7281), Wydawca: American Chemical SocietyStatus:PublishedDOI:10.1021/jacs.5b13365 - link to the publication