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Spectroscopic studies of hydrogen-bonded systems

2016/21/B/ST4/02102

Keywords

Descriptors

  • ST4_15: Chemia teoretyczna i obliczeniowa
  • ST4_7: Fizyka chemiczna
  • ST4_3: Metody spektroskopowe i spektrometryczne

Panel

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

Host institution

Uniwersytet Jagielloński, Wydział Chemii

Voivodeship: małopolskie

Other projects carried out by the institution »

Principal investigator (from the host institution)

prof. Marek Janusz Wójcik

Number of co-investigators in the project: 4

Call

OPUS 11 – announced on 2016-03-15

Amount awarded
285 100 PLN
Project start date
2017-02-23
Project end date
2023-02-22
Project duration
72 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. Laptop Lenovo T420.
  2. drukarka laserowa. Cost: 1 000 PLN
  3. komputer. Cost: 2 000 PLN

Information in the final report

Publication in academic press/journals (15)

  1. The Hydrogen Bond Interaction Dynamics in Polyvinylphenol Studied by Born-Oppenheimer Molecular Dynamics

    Authors:
    M.Z. Brela, Y. Didovets, M. Boczar, H. Sato, T. Nakajima, M.J. Wójcik
    Academic press:
    CHEMICAL PHYSICS LETTERS (year: 2022, volume: 805, pages: 139976), Publisher: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.cplett.2022.139976 – link to the publication

  2. A Comparison of the Hydrogen Bond Interactions Dynamics in the Guanine and Cytosine Crystals: Ab Initio Molecular Dynamics and Spectroscopic Study

    Authors:
    M.Z. Brela, O. Klimas, E. Surmiak, M. Boczar, T. Nakajima, M.J. Wójcik
    Academic press:
    JOURNAL OF PHYSICAL CHEMISTRY A (year: 2019, volume: 123, pages: 10757−10763), Publisher: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jpca.9b09655 – link to the publication

  3. IR Spectra of Crystalline Nucleobases. Combination of Periodic Harmonic Calculations with Anharmonic Corrections Based on Finite Models

    Authors:
    K.B. Beć, J. Grabska, M.A. Czarnecki, C.W. Huck, M.J. Wójcik, T. Nakajima, Y. Ozaki
    Academic press:
    JOURNAL OF PHYSICAL CHEMISTRY B (year: 2019, volume: 123, pages: 10001-10013), Publisher: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jpcb.9b06285 – link to the publication

  4. Towards Accurate Infrared Spectral Density of Weak H-Bonds in Absence of Relaxation Mechanisms

    Authors:
    N. Rekik, S. Salman, U. Farooq, T. Nakajima, M.J. Wójcik, P. Blaise
    Academic press:
    SPECTROCHIMICA ACTA A: Molecular and Biomolecular Spectroscopy (year: 2019, volume: 207, pages: 197-208), Publisher: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.saa.2018.09.003 – link to the publication

  5. Quantum-Mechanical Study of Energies, Structures and Vibrational Spectra of the HF Complexed with Dimethyl Ether

    Authors:
    Ł. Boda, M. Boczar, M.Z. Brela, M.J. Wójcik, T. Nakajima
    Academic press:
    CHEMICAL PHYSICS LETTERS (year: 2019, volume: 731, pages: 136590), Publisher: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.cplett.2019.07.018 – link to the publication

  6. A Comparison of the Hydrogen Bond Interaction Dynamics in the Adenine and Thymine Crystals: BOMD and Spectroscopic Study

    Authors:
    M.Z. Brela, O. Klimas, M. Boczar, T. Nakajima, M.J. Wójcik
    Academic press:
    SPECTROCHIMICA ACTA A: Molecular and Biomolecular Spectroscopy (year: 2020, volume: 237, pages: 118398), Publisher: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.saa.2020.118398 – link to the publication

  7. Theoretical Study of Proton Tunneling in the Imidazole-Imidazolium Complex

    Authors:
    Ł. Boda, M. Boczar, M.J. Wójcik, T. Nakajima
    Academic press:
    JOURNAL OF PHYSICAL CHEMISTRY A (year: 2021, volume: 125, pages: 6902-6912), Publisher: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jpca.1c02972 – link to the publication

  8. Study of Hydrogen Bonds Dynamics in Nylon 6 Crystals with Emphasis on Differences between Two Kinds of Crystal Forms: α and γ in IR Spectroscopy

    Authors:
    M.Z. Brela, M.J. Wójcik, M. Boczar, E. Onishi , H. Sato, T. Nakajima, Y. Ozaki
    Academic press:
    INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (year: 2018, volume: 118, pages: e25595), Publisher: Wiley
    Status:
    Published
    DOI:
    10.1002/qua.25595 – link to the publication

  9. Spectroscopic Study of Uracil, 1-Methyluracil and 1-Methyl-4-thiouracil: Hydrogen Bond Interactions in Crystals and Ab-Initio Molecular Dynamics

    Authors:
    M.Z. Brela, M. Boczar, L.M. Malec, M.J. Wójcik, T. Nakajima
    Academic press:
    SPECTROCHIMICA ACTA A: Molecular and Biomolecular Spectroscopy (year: 2018, volume: 197, pages: 197-208), Publisher: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.saa.201809.003 – link to the publication

  10. Rydberg Transitions as a Probe for Structural Changes and Phase Transition at Polymer Surface. ATR-FUV-DUV and Quantum Chemical Study of Poly(3-hydroxybutyrate) and Its Nanocomposite with Graphene

    Authors:
    K.B. Beć, Y. Morisawa, K. Kobashi, J. Grabska, I. Tanabe, E. Tanimura, H. Sato, M.J. Wójcik, Y. Ozaki
    Academic press:
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS (year: 2018, volume: 20, pages: 8859-8873), Publisher: Royal Society of Chemistry
    Status:
    Published
    DOI:
    10.1039/c7cp07271f – link to the publication

  11. On the Equivalence between the Classical and Quantum IR Spectral Density Approaches of Weak H-Bonds in Absence of Damping

    Authors:
    N. Rekik, J. Suleiman, P. Blaise, M.J. Wójcik
    Academic press:
    JOURNAL OF PHYSICAL CHEMISTRY A (year: 2018, volume: 122, pages: 2108-2115), Publisher: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs/jpca.8b00269 – link to the publication

  12. The Born Oppenheimer Molecular Simulations of Infrared Spectra of Crystalline Poly-(R)-3-hydroxybutyrate with Analysis of Weak C-H … O=C Hydrogen Bonds

    Authors:
    M.Z. Brela, M. Boczar, M.J. Wójcik, H. Sato, T. Nakajima, Y. Ozaki
    Academic press:
    CHEMICAL PHYSICS LETTERS (year: 2017, volume: 678, pages: 112-118), Publisher: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.cplett.2017.04.040 – link to the publication

  13. Proton Dynamics in Crystalline Tropolone Studied by Born-Oppenheimer Molecular Simulations

    Authors:
    M.Z. Brela, M.J. Wójcik, M. Boczar, Ł.J. Witek, T. Yonehara, T. Nakajima, Y. Ozaki
    Academic press:
    CHEMICAL PHYSICS LETTERS (year: 2018, volume: 707, pages: 54-60), Publisher: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.cplett.2018.07.026 – link to the publication

  14. Correlations between Structure and Near-Infrared Spectra of Saturated and Unsaturated Carboxylic Acids. An Insight From Anharmonic DFT Calculations

    Authors:
    J. Grabska, M. Ishigaki, K.B. Beć, M.J. Wójcik, Y. Ozaki
    Academic press:
    JOURNAL OF PHYSICAL CHEMISTRY A (year: 2017, volume: 121, pages: 3437-3451), Publisher: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jpca.7b02053 – link to the publication

  15. Spectra-Structure Correlations of Saturated and Unsaturated Medium-Chain Fatty Acids. Near-Infrared and Anharmonic DFT Study of Hexanoic Acid and Sorbic Acid

    Authors:
    J. Grabska, K.B. Beć, M. Ishigaki, M.J. Wójcik, Y. Ozaki
    Academic press:
    SPECTROCHIMICA ACTA A: Molecular and Biomolecular Spectroscopy (year: 2017, volume: 185, pages: 35-44), Publisher: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.saa.2017.05.024 – link to the publication

Book publications / chapters in book publications (4)

  1. Molecular Dynamics in Polymer Science

    Authors:
    M.Z. Brela, M. Boczar, M.J. Wójcik
    Book:
    SPECTROSCOPIC TECHNIQUES FOR POLYMER CHARACTERIZATION (year: 2022, volume: 1, pages: 297-316), Publisher: Wiley-VCH
    Status:
    Published

  2. Dynamic Interactions Shaping Vibrational Spectra of Hydrogen-Bonded Systems

    Authors:
    Marek J. Wójcik, Mateusz Brela, Łukasz Boda, Marek Boczar i Takahito Nakajima
    Book:
    Spectroscopy and Computation of Hydrogen-Bonded Systems (year: 2023, volume: 1, pages: 39-65), Publisher: Wiley-VCH, Marek J. Wójcik, Yukihiro Ozaki (Eds.)
    Status:
    Published

  3. Dynamic and Static Quantum Mechanical Studies of Vibrational Spectra of Hydrogen-Bonded Crystals

    Authors:
    M.Z. Brela, M. Boczar, Ł. Boda, M.J. Wójcik
    Book:
    MOLECULAR SPECTROSCOPY: A QUANTUM CHEMISTRY APPROACH (year: 2019, volume: 2, pages: 327-352), Publisher: Wiley-VCH, Y. Ozaki, M.J. Wójcik and J. Popp (Eds.)
    Status:
    Published

  4. Molecular Dynamics Simulations of Vibrational Spectra of Hydrogen-Bonded Systems

    Authors:
    Mateusz Z. Brela, Marek Boczar, Łukasz Boda and Marek J. Wójcik
    Book:
    Frontiers of Quantum Chemistry, Marek J. Wójcik, Hiroshi Nakatsuji, Bernard Kirtman, Yukihiro Ozaki (Eds.) (year: 2018, volume: 1, pages: 353-376), Publisher: Springer
    Status:
    Published

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Graphic design and implementation: Jakub Piotrowski