Projects funded by the NCN

Information on the principal investigator and host institution

Information of the project and the call

Keywords

Equipment

Delete all

Theoretical studies of charge-inverted hydrogen bonds.

2015/17/B/ST4/04050

Keywords:

hydrogen bond intermolecular interactions DFT MP2 QTAIM NBO pseudopotential

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 Mikołaja Kopernika, Wydział Chemii

woj. kujawsko-pomorskie

Other projects carried out by the institution 

Principal investigator (from the host institution):

dr Mirosław Jabłoński 

Number of co-investigators in the project: 2

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

Amount awarded: 227 500 PLN

Project start date (Y-m-d): 2016-02-03

Project end date (Y-m-d): 2019-02-02

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. Dyski zewnętrzne (2 900 PLN)
  2. Licencja na użytkowanie programu NBOPro 6.0 (800 PLN)
  3. monitor profesjonalny.
  4. monochromatyczna drukarka laserowa (2 000 PLN)
  5. Program GaussView 5 w wersji linuxowej (12 000 PLN)
  6. USB 3.1 o dużej pojemności.
  7. UPS.
  8. notebook dobrej jakości (4 000 PLN)
  9. Podstawka chłodząca pod laptopa.
  10. Profesjonalna licencja na użytkowanie programu AIMAll (1 500 PLN)
  11. wieloprocesorowy wydajny komputer stacjonarny (20 000 PLN)

Information in the final report

  • Publication in academic press/journals (16)
  1. Feynman force components: basis for a solution to the covalent vs. ionic dilemma
    Authors:
    Justyna Dominikowska, Mirosław Jabłonski, Marcin Palusiak
    Academic press:
    Physical Chemistry Chemical Physics (rok: 2016, tom: 18, strony: 25022-25026), Wydawca: Royal Society of Chemistry
    Status:
    Published
    DOI:
    10.1039/c6cp03774g - link to the publication
  2. Hydride-Triel Bonds
    Authors:
    Mirosław Jabłoński
    Academic press:
    Journal of Computational Chemistry (rok: 2018, tom: 39, strony: 1177-1191), Wydawca: Wiley
    Status:
    Published
    DOI:
    10.1002/jcc.25178 - link to the publication
  3. On the uselessness of bond paths linking distant atoms and on the violation of the concept of privileged exchange channels
    Authors:
    Mirosław Jabłoński
    Academic press:
    ChemistryOpen (rok: 2019, tom: 8, strony: 497-507), Wydawca: Wiley
    Status:
    Published
    DOI:
    10.1002/open.201900109 - link to the publication
  4. Strength of Si–H· · · B charge-inverted hydrogen bonds in 1-silacyclopent-2-enes and 1-silacyclohex-2-enes
    Authors:
    Mirosław Jabłonski
    Academic press:
    Structural Chemistry (rok: 2017, tom: 28, strony: 1697-1706), Wydawca: Springer
    Status:
    Published
    DOI:
    10.1007/s11224-017-0939-6 - link to the publication
  5. Ten years of charge-inverted hydrogen-bonds
    Authors:
    Mirosław Jabłoński
    Academic press:
    Structural Chemistry (rok: 2020, tom: 31, strony: 61-80), Wydawca: Springer
    Status:
    Published
    DOI:
    10.1007/s11224-019-01454-2 - link to the publication
  6. The first theoretical proof of the existence of a hydride-carbene bond
    Authors:
    Mirosław Jabłoński
    Academic press:
    Chemical Physics Letters (rok: 2018, tom: 710, strony: 78-83), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.cplett.2018.08.053 - link to the publication
  7. Tuning the Strength of the Resonance-Assisted Hydrogen Bond in o-hydroxybenzaldehyde by Substitution in the Aromatic Ring
    Authors:
    Gerard Pareras, Marcin Palusiak, Miquel Duran, Miquel Solà, Silvia Simon
    Academic press:
    Journal of Physical Chemistry A (rok: 2018, tom: 122 (8), strony: 2279–2287), Wydawca: ACS Publications
    Status:
    Published
    DOI:
    10.1021/acs.jpca.7b12066 - link to the publication
  8. Attractive PH...HP interactions revealed by state-of-the-art ab initio calculations
    Authors:
    Sirous Yourdkhani, Mirosław Jabłonski, Jorge Echeverrıa
    Academic press:
    Physical Chemistry Chemical Physics (rok: 2017, tom: 19, strony: 28044-28055), Wydawca: Royal Society of Chemistry
    Status:
    Published
    DOI:
    10.1039/c7cp04412g - link to the publication
  9. Conciliatory Inductive Model Explaining the Origin of Changes in the η2‑SiH Bond Length Caused by Presence of Strongly Electronegative Atoms X (X = F, Cl) in Cp(OC)2Mn[η2‑H(SiH3−nXn)] (n = 0−3) Complexes
    Authors:
    Mirosław Jabłoński
    Academic press:
    The Journal of Physical Chemistry A (rok: 2016, tom: 120, strony: 4211-4222), Wydawca: ACS Publications
    Status:
    Published
    DOI:
    10.1021/acs.jpca.6b02900 - link to the publication
  10. In search for a hydride-carbene bond
    Authors:
    Mirosław Jabłoński
    Academic press:
    Journal of Physical Organic Chemistry (rok: 2019, tom: 32, strony: e3949), Wydawca: Wiley
    Status:
    Published
    DOI:
    10.1002/poc.3949 - link to the publication
  11. Revealing the Physical Nature and the Strength of Charge-Inverted Hydrogen Bonds by SAPT(DFT), MP2, SCS-MP2, MP2C, and CCSD(T) Methods
    Authors:
    Sirous Yourdkhani, Mirosław Jabłonski
    Academic press:
    Journal of Computational Chemistry (rok: 2017, tom: 38, strony: 773-780), Wydawca: Wiley
    Status:
    Published
    DOI:
    10.1002/jcc.24739 - link to the publication
  12. Study of the influence of intermolecular interaction on classical and reverse substituent effects in para-substituted phenylboranes
    Authors:
    Mirosław Jabłoński, Tadeusz Marek Krygowski
    Academic press:
    The Journal of Organic Chemistry (rok: 2020, tom: xxx, strony: xxx-xxx), Wydawca: ACS
    Status:
    Submitted
    DOI:
    xxx - link to the publication
  13. Aluminium Functionalized Germanes: Intramolecular Activation of Ge-H Bonds, Formation of a Dihydrogen Bond and Facile Hydrogermylation of Unsaturated Substrates
    Authors:
    Christian Honacker, Benedikt Kappelt, Mirosław Jabłoński, Alexander Hepp, Marcus Layh, Friedhelm Rogel, Werner Uhl
    Academic press:
    European Journal of Inorganic Chemistry (rok: 2019, tom: brak, strony: 3287-3300), Wydawca: Wiley
    Status:
    Published
    DOI:
    10.1002/ejic.201900543 - link to the publication
  14. Bond paths between distant atoms do not necessarily indicate dominat interactions
    Authors:
    Mirosław Jabłoński
    Academic press:
    Journal of Computational Chemistry (rok: 2018, tom: 39, strony: 2183-2195), Wydawca: Wiley
    Status:
    Published
    DOI:
    10.1002/jcc.25532 - link to the publication
  15. Comparative study of geometric and QTAIM-based differences between X-H...Y intramolecular charge-inverted hydrogen bonds, M1...(H-X) agostic bonds and M2...(\eta2-XH) \sigma interactions (X = Si, Ge; Y = Al, Ga; M1 = Ti, Co; M2 = Mn, Fe, Cr)
    Authors:
    Mirosław Jabłonski
    Academic press:
    Computational and Theoretical Chemistry (rok: 2016, tom: 1096, strony: 54-65), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.comptc.2016.09.023 - link to the publication
  16. Physical nature of silane···carbene dimers revealed by state-of-the-art ab initio calculations
    Authors:
    Sirous Yourdhani, Mirosław Jabłoński
    Academic press:
    Journal of Computational Chemistry (rok: 2019, tom: 40, strony: 2643-2652), Wydawca: Wiley
    Status:
    Published
    DOI:
    10.1002/jcc.26043 - link to the publication

O Narodowym Centrum Nauki

Finansowanie nauki

Współpraca zagraniczna

Centrum prasowe

Deklaracja dostępności
Przetwarzanie danych osobowych
Polityka cookies

Partnerzy