Projects funded by the NCN

Information on the principal investigator and host institution

Information of the project and the call

Keywords

Equipment

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Quantum chemical studies of the influence of non-bonding interactions on the NMR spectrum

2016/21/B/ST4/03904

Keywords:

ab initio methods DFT methods NMR shielding constants spin-spin coupling constants

Descriptors:

  • ST4_15: Colloid chemistry
  • ST4_3: Molecular architecture and structure

Panel:

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

Host institution :

Instytut Chemii Organicznej Polskiej Akademii Nauk

woj. mazowieckie

Other projects carried out by the institution 

Principal investigator (from the host institution):

prof. Michał Jaszuński 

Number of co-investigators in the project: 3

Call: OPUS 11 - announced on 2016-03-15

Amount awarded: 284 110 PLN

Project start date (Y-m-d): 2017-02-13

Project end date (Y-m-d): 2020-11-12

Project duration:: 45 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. kompilator Intel Fortran dla Linuxa - licencja indywidualna (2 500 PLN)
  2. Linuksowy klaster komputerowy - uzupełnienie o kolejny węzeł oparty na czterech 8-rdzeniowych procesorach (85 000 PLN)
  3. Program Gaussian - Uaktualnienie w ramach tzw. minor revision (z wersji D.01 do E.01) (2 000 PLN)
  4. kompilator Intel Parallel C++ linux.

Information in the final report

  • Publication in academic press/journals (3)
  1. NMR Spin-Spin Coupling Constants Derived From Relativistic Four-Component DFT Theory - Analysis and Visualization
    Authors:
    S. Komorovsky, K. Jakubowska, P. Świder, M. Repisky, M. Jaszuński
    Academic press:
    J. Phys. Chem. A (rok: 2020, tom: 124, strony: 5157-5169), Wydawca: Am. Chem. Soc.
    Status:
    Published
    DOI:
    10.1021/acs.jpca.0c02807 - link to the publication
  2. Relativistic frozen density embedding calculations of solvent effects on the nuclear magnetic resonance shielding constants of transition metal nuclei
    Authors:
    Małgorzata Olejniczak, Andrej Antušek, Michał Jaszuński
    Academic press:
    Int J Quantum Chem. (rok: 2021, tom: -, strony: e26789), Wydawca: Wiley
    Status:
    Published
    DOI:
    10.1002/qua.26789 - link to the publication
  3. Through-space spin-spin coupling constants involving fluorine: benchmarking DFT functionals
    Authors:
    M. Jaszuński, P. Świder, S. P.A. Sauer
    Academic press:
    Molecular Physics (rok: 2019, tom: 117, strony: 1469-1480), Wydawca: Taylor & Francis
    Status:
    Published
    DOI:
    10.1080/00268976.2018.1563726 - link to the publication

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