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Information on the principal investigator and host institution

Information of the project and the call

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Towards physical interpretation of the substituent effect

2013/11/B/ST4/00531

Keywords:

substituent effect substituent constant resonance effect inductive effect

Descriptors:

  • ST4_1: Physical chemistry, chemical physics
  • ST4_15: Colloid chemistry
  • ST5_23:

Panel:

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

Host institution :

Politechnika Warszawska, Wydział Chemiczny

woj. mazowieckie

Other projects carried out by the institution 

Principal investigator (from the host institution):

dr hab. Halina Szatyłowicz 

Number of co-investigators in the project: 4

Call: OPUS 6 - announced on 2013-09-16

Amount awarded: 196 900 PLN

Project start date (Y-m-d): 2014-08-22

Project end date (Y-m-d): 2017-10-21

Project duration:: 38 months (the same as in the proposal)

Project status: Project settled

Equipment purchased [PL]

  1. komputer.
  2. notebook (5 000 PLN)
  3. komputer (6 000 PLN)

Information in the final report

  • Publication in academic press/journals (15)
  • Articles in post-conference publications (13)
  • Book publications / chapters in book publications (1)
  1. How amino and nitro substituents direct electrophilic aromatic substitution in benzene: an explanation with Kohn–Sham molecular orbital theory and Voronoi deformation density analysis
    Authors:
    O.A. Stasyuk, H. Szatylowicz, T.M. Krygowski, C. Fonseca Guerra
    Academic press:
    Phys. Chem. Chem. Phys. (rok: 2016, tom: 18, strony: 11624-11633), Wydawca: Royal Society of Chemistry
    Status:
    Published
    DOI:
    10.1039/c5cp07483e - link to the publication
  2. Olefinic vs aromatic way of substituent effects: The case of 3- and 4-substituted cyclohexa-1,3-dienamine derivatives
    Authors:
    Szatylowicz H., Siodła T., Krygowski T.M.
    Academic press:
    J. Phys. Org. Chem. (rok: 2017, tom: 30, strony: 45300), Wydawca: Jon Wiley & Sons
    Status:
    Published
    DOI:
    10.1002/poc.3694 - link to the publication
  3. Towards a physical interpretation of substituent effect: Quantum chemical interpretation of Hammett substituent constants
    Authors:
    Varaksin K.S., Szatylowicz H., Krygowski T.M.
    Academic press:
    J. Mol. Struct. (rok: 2017, tom: 1137, strony: 581-588), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.molstruc.2017.02.074 - link to the publication
  4. Effect of Intra- and Intermolecular Interactions on the Properties of para- Substituted Nitrobenzene Derivatives
    Authors:
    H. Szatylowicz, O.A. Stasyuk, C. Fonseca Guerra. T.M. Krygowski
    Academic press:
    Crystals (rok: 2016, tom: 0,270138888888889, strony: 45308), Wydawca: MDPI
    Status:
    Published
    DOI:
    10.3390/cryst6030029 - link to the publication
  5. Inductive or Field Substituent Effect? Quantum Chemical Modeling of Interactions in 1-Monosubstituted Bicyclooctane Derivatives
    Authors:
    Szatylowicz H., Siodła T., Krygowski T.M.
    Academic press:
    ACS Omega (rok: 2017, tom: 2, strony: 1746-1749), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acsomega.7b00390 - link to the publication
  6. Classical and reverse substituent effects in meta- and para-substituted nitrobenzene derivatives
    Authors:
    Szatyłowicz H., Jezuita A., Ejsmont K., Krygowski T.M.
    Academic press:
    Struct. Chem. (rok: 2017, tom: 28, strony: 1125-1132), Wydawca: Springer
    Status:
    Published
    DOI:
    10.1007/s11224-017-0922-2 - link to the publication
  7. How OH and O– groups affect electronic structure of meta-substituted and para-substituted phenols and phenolates
    Authors:
    Shahamirian M., Szatylowicz H., Krygowski T.M.
    Academic press:
    Struct. Chem. (rok: 2017, tom: 28, strony: 1563-1572), Wydawca: Springer
    Status:
    Published
    DOI:
    10.1007/s11224-017-0965-4 - link to the publication
  8. Toward a Physical Interpretation of Substituent Effects: The Case of Fluorine and Trifluoromethyl Groups
    Authors:
    T. Siodła, W.P. Ozimiński, M. Hoffmann, H. Koroniak, T.M. Krygowski
    Academic press:
    J. Org. Chem. (rok: 2014, tom: 79, strony: 7321-7331), Wydawca: Ammerican Chemical Society
    Status:
    Published
    DOI:
    10.1021/jo501013p - link to the publication
  9. Towards physical interpretation of substituent effects: the case of N- and C3-substituted pyrrole derivatives
    Authors:
    Zborowski K.K., Szatylowicz H., Stasyuk O.A., Krygowski T.M.
    Academic press:
    Struct. Chem. (rok: 2017, tom: 28, strony: 1223-1227), Wydawca: Springer
    Status:
    Published
    DOI:
    10.1007/s11224-017-0938-7 - link to the publication
  10. Dependence of the substituent effect on solvent properties
    Authors:
    Szatylowicz H., Jezuita A., Siodła T., Varaksin K.S., Ejsmont K., Madura I.D., Krygowski T.M.
    Academic press:
    J. Phys. Chem. A (rok: 2018, tom: 122, strony: 1896-1904), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jpca.7b12023 - link to the publication
  11. Difference in pi-electron delocalization for monosubstituted olefinic and aromatic systems
    Authors:
    T. Siodla, H. Szatylowicz, K.S. Varaksin, T.M. Krygowski
    Academic press:
    RSC Adv. (rok: 2016, tom: 6, strony: 96527-96530), Wydawca: Royal Society of Chemistry
    Status:
    Published
    DOI:
    10.1039/c6ra20163f - link to the publication
  12. Theoretical study of electron-attracting ability of the nitro group: classical and reverse substituent effects
    Authors:
    O.A. Stasyuk, H. Szatylowicz, C. Fonseca Guerra, T.M. Krygowski
    Academic press:
    Struct. Chem. (rok: 2015, tom: 26, strony: 905-913), Wydawca: Springer
    Status:
    Published
    DOI:
    10.1007/s11224-015-0608-6 - link to the publication
  13. Toward the Physical Interpretation of Inductive and Resonance Substituent Effects and Reexamination Based on Quantum Chemical Modeling
    Authors:
    Szatylowicz H., Jezuita A., Siodła T., Varaksin K.S., Domanski M.A., Ejsmont K., Krygowski T.M.
    Academic press:
    ACS Omega (rok: 2017, tom: 2, strony: 7163-7171), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acsomega.7b01043 - link to the publication
  14. Substituent Effects on the σ- and π- Electron Structure of the Group Nitro and the Ring in Meta - and Para - Substituted Nitrobenzene Derivatives
    Authors:
    Szatylowicz H., Jezuita A., Ejsmont K., Krygowski T.M.
    Academic press:
    J. Phyc. Chem. A (rok: 2017, tom: 121, strony: 5196-5203), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jpca.7b03418 - link to the publication
  15. Towards physical interpretation of substituent effects: the case of meta- and para-substituted anilines
    Authors:
    H. Szatylowicz, T. Siodla, O.A. Stasyuk, T.M. Krygowski
    Academic press:
    Phys. Chem. Chem. Phys. (rok: 2015, tom: Recent Articles, strony: Recent Articles), Wydawca: Royal Society of Chemistry
    Status:
    Published
    DOI:
    10.1039/c5cp06702b - link to the publication
  1. Independent estimation and physical interpretation of the Hammett substituent
    Authors:
    K.S. Varaksin, T.M. Krygowski, H. Szatyłowicz
    Conference:
    59 Ogólnopolski Zjazd Naukowy Polskiego Towarzystwa Chemicznego (rok: 2016, ), Wydawca: Polskie Towarzystwo Chemiczne
    Data:
    konferencja 19-23 września
    Status:
    Published
  2. Towards physical interpretation of the substituent effect: the case of meta and parasubstituted nitrobenzenes
    Authors:
    A. Jezuita, K. Ejsmont, T.M. Krygowski, H. Szatyłowicz
    Conference:
    Central European School on Physical Organic Chemistry – Movement in Chemistry (rok: 2016, ), Wydawca: Faculty of Chemistry, University of Wrocław, Section of Physical Organic Chemistry of the Polish Chemical Society
    Data:
    konferencja 06-10 June
    Status:
    Published
  3. pH dependent vitamin B6 structure
    Authors:
    Marek P.H., Madura I.D., Biedulska M., Chylewska A., Makowski M.
    Conference:
    Central European School on Physical Organic Chemistry – Molecular Interactions in Chemistry and Biology (rok: 2017, ), Wydawca: Faculty of Chemistry, University of Wrocław Section of Physical Organic Chemistry of the Polish Chemical Society
    Data:
    konferencja 29 May - 2 June
    Status:
    Published
  4. Fizyczne interpretacje efektu podstawnikowego
    Authors:
    H. Szatyłowicz
    Conference:
    59 Ogólnopolski Zjazd Naukowy Polskiego Towarzystwa Chemicznego (rok: 2016, ), Wydawca: Polskie Towarzystwo Chemiczne
    Data:
    konferencja 19-23 wrzesień
    Status:
    Published
  5. Wpływ efektu podstawnikowego na sigma- i pi-elektronową strukturę grupy nitrowej i pierścienia benzenowego w meta- i para-pochodnych nitrobenzenu
    Authors:
    Jezuita A., Szatyłowicz, Ejsmont K., Krygowski T.M.
    Conference:
    60 Ogólnopolski Zjazd Naukowy Polskiego Towarzystwa Chemicznego (rok: 2017, ), Wydawca: Polskie Towarzystwo Chemiczne
    Data:
    konferencja 17 - 21 wrzesień
    Status:
    Published
  6. Classical and reverse substituent effects in meta- and para-substituted nitrobenzene derivatives
    Authors:
    Jezuita A., Szatyłowicz, Ejsmont K., Krygowski T.M.
    Conference:
    Central European School on Physical Organic Chemistry – Molecular Interactions in Chemistry and Biology (rok: 2017, ), Wydawca: Faculty of Chemistry, University of Wrocław Section of Physical Organic Chemistry of the Polish Chemical Society
    Data:
    konferencja 29 May – 2 June
    Status:
    Published
  7. Nowe spojrzenie na efekt podstawnikowy
    Authors:
    Szatyłowicz H
    Conference:
    60 Ogólnopolski Zjazd Naukowy Polskiego Towarzystwa Chemicznego (rok: 2017, ), Wydawca: Polskie Towarzystwo Chemiczne
    Data:
    konferencja 17-21 wrzesień
    Status:
    Published
  8. Towards physical interpretation of the substituent effect
    Authors:
    T.M. Krygowski, H. Szatyłowicz
    Conference:
    Central European School on Physical Organic Chemistry – Movement in Chemistry (rok: 2016, ), Wydawca: Faculty of Chemistry, University of Wrocław, Section of Physical Organic Chemistry of the Polish Chemical Society
    Data:
    konferencja 06-10 June
    Status:
    Published
  9. Effect of hydrogen bonding on electron-attracting ability of the nitro group
    Authors:
    H. Szatylowicz, O.A. Stasyuk, C. Fonseca Guerra, T.M. Krygowski
    Conference:
    XXIth International Conference on Horizons in Hydrogen Bond Research HBond2015" (rok: 2015, ), Wydawca: Faculty of Chemistry, University of Wrocław, Wrocław, Poland and Foundation for the University of Wrocław, Wrocław, Poland
    Data:
    konferencja 13-18 September
    Status:
    Published
    DOI:
    link to the publication
  10. Movement of NO2 group in molecular crystals
    Authors:
    I.D. Madura, H. Szatylowicz, P.H. Marek, D. Walicka, H. Krawczyk
    Conference:
    Central European School on Physical Organic Chemistry – Movement in Chemistry (rok: 2016, ), Wydawca: Faculty of Chemistry, University of Wrocław, Section of Physical Organic Chemistry of the Polish Chemical Society
    Data:
    konferencja 06-10 June
    Status:
    Published
  11. Physical interpretation of the substituent effect in 4-X-substituted carboxylic acids
    Authors:
    Varaksin K.S., Szatyłowicz H., Krygowski T.M.
    Conference:
    60 Ogólnopolski Zjazd Naukowy Polskiego Towarzystwa Chemicznego (rok: 2017, ), Wydawca: Polskie Towarzystwo Chemiczne
    Data:
    konferencja 17 - 21 wrzesień
    Status:
    Published
  12. Towards physical interpretation of the substituent effect
    Authors:
    Szatylowicz H.
    Conference:
    11th Triennial Congress of the World Association of the Theoretical and Computational Chemists, WATOC 2017 (rok: 2017, ), Wydawca: Ludwig-Maximilians-Universität (LMU) München
    Data:
    konferencja 27 August – 1 September
    Status:
    Published
  13. Towards physical interpretation of the substituent effect: the case of meta and parasubstituted anilines
    Authors:
    T. Siodła, H. Szatyłowicz, O.A. Stasyuk, T.M. Krygowski
    Conference:
    Central European School on Physical Organic Chemistry – Movement in Chemistry (rok: 2016, ), Wydawca: Faculty of Chemistry, University of Wrocław, Section of Physical Organic Chemistry of the Polish Chemical Society
    Data:
    konferencja 06-10 June
    Status:
    Published
  1. Substituent Effects in Heterocyclic Systems
    Authors:
    H. Szatylowicz, O.A. Stasyuk, T.M. Krygowski
    Book:
    Advances in Heterocyclic Chemistry (rok: 2015, tom: 116, strony: 137–192), Wydawca: Elsevier Inc.
    Status:
    Published
    DOI:
    link to the publication

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