Projects funded by the NCN

Information on the principal investigator and host institution

Information of the project and the call

Keywords

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The application of the electron density of delocalized bonds (EDDB) method in analysis of structure and reactivity of molecular systems

2015/17/D/ST4/00558

Keywords:

electron delocalization aromaticity electron resonance chemical bond molecular orbital

Descriptors:

  • ST4_15: Colloid chemistry

Panel:

ST4 - Chemistry: physical chemistry/chemical physics, theoretical chemistry, analytical chemistry, inorganic chemistry, organic chemistry, method development

Host institution :

Uniwersytet Jagielloński, Wydział Chemii

woj. małopolskie

Other projects carried out by the institution 

Principal investigator (from the host institution):

dr Dariusz Szczepanik 

Number of co-investigators in the project: 2

Call: SONATA 9 - announced on 2015-03-16

Amount awarded: 186 800 PLN

Project start date (Y-m-d): 2016-02-01

Project end date (Y-m-d): 2019-01-31

Project duration:: 36 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]

  1. Serwer obliczeniowy HPC (65 000 PLN)
  2. Komputer przenośny (2 szt.) (12 000 PLN)
  3. Komputer/stacja robocza PC.

Information in the final report

  • Publication in academic press/journals (13)
  1. From quantum superposition to orbital communication
    Authors:
    Dariusz W. Szczepanik, Emil Żak, Janusz Mrozek
    Academic press:
    Computational and Theoretical Chemistry (rok: 2017, tom: 1115, strony: 80-87), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.comptc.2017.05.041 - link to the publication
  2. On the three-center orbital projection formalism within the electron density of delocalized bonds method
    Authors:
    Dariusz W. Szczepanik
    Academic press:
    Computational and Theoretical Chemistry (rok: 2017, tom: 1100, strony: 13-17), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.comptc.2016.12.003 - link to the publication
  3. The chameleon-like nature of anagostic interactions and its impact on metalloaromaticity in square-planar nickel complexes
    Authors:
    M. P. Mitoraj, M. G. Babashkina, K. Robeyns, F. Sagan, D. W. Szczepanik, Y. V. Seredina, Y. Garciab, D. A. Safin
    Academic press:
    Organometallics (rok: 2019, tom: 38, strony: 1973-1981), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.organomet.9b00062 - link to the publication
  4. Quasi-aromatic Möbius metal chelates
    Authors:
    G. Mahmoudi, F.A. Afkhami, A. Castiñeiras, I. García-Santos, A.V. Gurbanov, F.I. Zubkov, M.P. Mitoraj, M. Kukułka, F. Sagan, D.W. Szczepanik, D.A. Safin
    Academic press:
    Inorganic Chemistry (rok: 2018, tom: 57, strony: 4395-4408), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.inorgchem.8b00064 - link to the publication
  5. The electron density of delocalized bonds (EDDB) applied for quantifying aromaticity
    Authors:
    D.W. Szczepanik, M. Andrzejak, J. Dominikowska, B. Pawełek, T.M. Krygowski, H. Szatylowicz, M. Solà
    Academic press:
    Physical Chemistry Chemical Physics (rok: 2017, tom: 19, strony: 28970-28981), Wydawca: Royal Society of Chemistry
    Status:
    Published
    DOI:
    10.1039/c7cp06114e - link to the publication
  6. Origin of hydrocarbons stability from computational perspective - A case study of xylene isomers
    Authors:
    M.P. Mitoraj, F. Sagan, D.W. Szczepanik, J. Lange, A. Ptaszek, D.M.E. Niekerk, I. Cukrowski
    Academic press:
    ChemPhysChem (rok: 2020, tom: 21, strony: ), Wydawca: Wiley
    Status:
    Accepted for publication
    DOI:
    10.1002/cphc.202000066 - link to the publication
  7. A simple alternative for the pseudo-π method
    Authors:
    D.W. Szczepanik
    Academic press:
    International Journal of Quantum Chemistry (rok: 2018, tom: 118, strony: e25696), Wydawca: Wiley
    Status:
    Published
    DOI:
    10.1002/qua.25696 - link to the publication
  8. Aromaticity of acenes: the model of migrating circuits
    Authors:
    D.W. Szczepanik, M. Solà, T.M. Krygowski, H. Szatylowicz, M. Andrzejak, B. Pawełek, J. Dominikowska, M. Kukułka, K. Dyduch
    Academic press:
    Physical Chemistry Chemical Physics (rok: 2018, tom: 20, strony: 13430-13436), Wydawca: Royal Society of Chemistry
    Status:
    Published
    DOI:
    10.1039/C8CP01108G - link to the publication
  9. Structural versatility of the quasi-aromatic Möbius type zinc(II)-pseudohalide complexes − experimental and theoretical investigations
    Authors:
    M.P. Mitoraj, F. Afkhami, G. Mahmoudi, A. Khandar, A. Gurbanov, F. Zubkov, R. Waterman, M. Babashkina, D.W. Szczepanik, H. Jena, D.A. Safin
    Academic press:
    RSC Advances (rok: 2019, tom: 9, strony: 23764-23773), Wydawca: Royal Society of Chemistry
    Status:
    Published
    DOI:
    10.1039/c9ra05276c - link to the publication
  10. Tuning the Strength of the Resonance-Assisted Hydrogen Bond in Acenes and Phenacenes with Two o-Hydroxyaldehyde Groups—The Importance of Topology
    Authors:
    G. Pareras, D.W. Szczepanik, M. Duran, M. Solà, S. Simon
    Academic press:
    Journal of Organic Chemistry (rok: 2019, tom: 84, strony: 15538-15548), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.joc.9b02526 - link to the publication
  11. A new perspective on quantifying electron localization and delocalization in molecular systems
    Authors:
    Dariusz W. Szczepanik
    Academic press:
    Computational and Theoretical Chemistry (rok: 2016, tom: 1080, strony: 33-37), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.comptc.2016.02.003 - link to the publication
  12. Electron delocalization in planar metallacycles: Hückel or Möbius aromatic?
    Authors:
    Dariusz W. Szczepanik, Miquel Solà
    Academic press:
    ChemistryOpen (rok: 2019, tom: 8, strony: 219-227), Wydawca: Wiley
    Status:
    Published
    DOI:
    10.1002/open.201900014 - link to the publication
  13. The role of the long-range exchange corrections in the description of electron delocalization in aromatic species
    Authors:
    D.W. Szczepanik, M. Solà, M. Andrzejak, B. Pawełek, J. Dominikowska, M. Kukułka, K. Dyduch, T.M. Krygowski, H. Szatyłowicz
    Academic press:
    Journal of Computational Chemistry (rok: 2017, tom: 38, strony: 1640-1654), Wydawca: Wiley
    Status:
    Published
    DOI:
    10.1002/JCC.24805 - link to the publication

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