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Towards accurate prediction of spin-state energetics for transition metal complexes in quantum-chemical calculations

2017/26/D/ST4/00774

Keywords:

quantum chemistry electronic structure transition metal complexes spin states coupled cluster methods multi-reference methods DFT methods

Descriptors:

  • ST4_15:
  • ST5_14:
  • ST4_1:

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 hab. Mariusz Radoń 

Number of co-investigators in the project: 3

Call: SONATA 13 - announced on 2017-06-14

Amount awarded: 544 410 PLN

Project start date (Y-m-d): 2018-05-07

Project end date (Y-m-d): 2023-12-06

Project duration:: 67 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.

Information in the final report

  • Publication in academic press/journals (7)
  • Book publications / chapters in book publications (2)
  1. Approaching the Complete Basis Set Limit for Spin-State Energetics of Mononuclear First-Row Transition Metal Complexes
    Authors:
    Gabriela Drabik, Mariusz Radoń
    Academic press:
    Journal of Chemical Theory and Computation (rok: 2024, tom: 20, strony: 3199-3217), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jctc.4c00092 - link to the publication
  2. Heptacoordinated W(IV) Cyanido Supramolecular Complex Trapped by Photolysis of a [W(CN)6(bpy)]2−/Zn2+ System
    Authors:
    Maciej Hodorowicz, Janusz Szklarzewicz, Mariusz Radoń, Anna Jurowska
    Academic press:
    Crystal Growth and Design (rok: 2020, tom: 20, strony: 7742-7749), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.cgd.0c00966 - link to the publication
  3. Benchmarking quantum chemistry methods for spin-state energetics of iron complexes against quantitative experimental data
    Authors:
    Mariusz Radoń
    Academic press:
    Physical Chemistry Chemical Physics (rok: 2019, tom: 21, strony: 4854-4870), Wydawca: Royal Society of Chemistry
    Status:
    Published
    DOI:
    10.1039/C9CP00105K - link to the publication
  4. Experimental and Computational Insight into the Mechanism of NO Binding to Ferric Microperoxidase. The Likely Role of Tautomerization to Account for the pH Dependence
    Authors:
    Maria Oszajca, Gabriela Drabik, Mariusz Radoń, Alicja Franke, Rudi van Eldik, Grażyna Stochel
    Academic press:
    Inorganic Chemistry (rok: 2021, tom: 60, strony: 15948-15967), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.inorgchem.1c00933 - link to the publication
  5. Spin–state energetics of metallocenes: How do best wave function and density functional theory results compare with the experimental data?
    Authors:
    Gabriela Drabik, Janusz Szklarzewicz, Mariusz Radoń
    Academic press:
    Physical Chemistry Chemical Physics (rok: 2021, tom: 23, strony: 151-172), Wydawca: Royal Society for Chemistry
    Status:
    Published
    DOI:
    10.1039/D0CP04727A - link to the publication
  6. Predicting Spin States of Iron Porphyrins with DFT Methods Including Crystal Packing Effects and Thermodynamic Corrections
    Authors:
    Mariusz Radoń
    Academic press:
    Physical Chemistry Chemical Physics (rok: 2024, tom: 26, strony: 18182-18195), Wydawca: Royal Society of Chemistry
    Status:
    Published
    DOI:
    10.1039/D4CP01327A - link to the publication
  7. Benchmarks for transiton metal spin-state energetics: Why and how to employ experimental reference data?
    Authors:
    Mariusz Radoń
    Academic press:
    Physical Chemistry Chemical Physics (rok: 2023, tom: 25, strony: 30800-30820), Wydawca: Royal Society of Chemistry
    Status:
    Published
    DOI:
    10.1039/D3CP03537A - link to the publication
  1. Toward accurate spin-state energetics of transition metal complexes
    Authors:
    Mariusz Radoń
    Book:
    Advances in Inorganic Chemistry, vol. 73 "Computational Chemistry" (rok: 2019, tom: 73, strony: 221-264), Wydawca: Academic Press / Elsevier
    Status:
    Published
  2. Toward accurate spin-state energetics of transition metal complexes
    Authors:
    Mariusz Radoń
    Book:
    Advances in Inorganic Chemistry, vol. 73 "Computational Chemistry" (rok: 2019, tom: 73, strony: 221-264), Wydawca: Academic Press / Elsevier
    Status:
    Published

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