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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Towards better understanding of NIR spectra

2017/27/B/ST4/00948

Keywords:

near-infrared spectroscopy spectra-structure correlation,band assignment anharmonic spectra theoretical calculations

Descriptors:

  • ST4_3: Molecular architecture and structure
  • ST4_15: Colloid chemistry
  • ST4_7: Electrochemistry, microfluidics in chemistry, sensors

Panel:

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

Host institution :

Uniwersytet Wrocławski, Wydział Chemii

woj. dolnośląskie

Other projects carried out by the institution 

Principal investigator (from the host institution):

prof. Mirosław Czarnecki 

Number of co-investigators in the project: 4

Call: OPUS 14 - announced on 2017-09-15

Amount awarded: 929 000 PLN

Project start date (Y-m-d): 2018-06-26

Project end date (Y-m-d): 2021-11-25

Project duration:: 41 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. Komputer stacjonarny z monitorem.
  2. Pompa próżniowa (11 193 PLN)
  3. Edytor plików PDF - Adobe Reader.
  4. Spektrometr do pomiarów widm NIR (260 000 PLN)
  5. Oprogramowanie GaussView v6+Gaussian v16 Utilities.
  6. Program Grams/AI (2 szt.) (7 500 PLN)

Information in the final report

  • Publication in academic press/journals (12)
  • Book publications / chapters in book publications (1)
  1. Anharmonicity and Spectra–Structure Correlations in MIR and NIR Spectra of Crystalline Menadione (Vitamin K3)
    Authors:
    Krzysztof B. Beć,* Justyna Grabska, ChristianW. Huck, Sylwester Mazurek and Mirosław A. Czarnecki,*
    Academic press:
    Molecules (rok: 2021, tom: 26, strony: 6779/1-6779/17), Wydawca: MDPI
    Status:
    Published
    DOI:
    10.3390/molecules26226779 - link to the publication
  2. Overtones of νCN Vibration as a Probe of Structure of Liquid CH3CN, CD3CN, and CCl3CN: Combined Infrared, Near-Infrared, and Raman Spectroscopic Studies with Anharmonic Density Functional Theory Calculations
    Authors:
    Krzysztof Bernard Beć,*,† Daniel Karczmit,† Michał Kwaśniewicz,† Yukihiro Ozaki,‡ and Mirosław Antoni Czarnecki
    Academic press:
    The Journal of Physical Chemistry A (rok: 2019, tom: 123, strony: 4431-4442), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jpca.9b02170 - link to the publication
  3. Solvent Effect on Assembling and Interactions in Solutions of Phenol: Infrared Spectroscopic and Density Functional Theory Study
    Authors:
    Swapnil Singh, Mateusz Majer, Mirosław Antoni Czarnecki, Yusuke Morisawa, and Yukihiro Ozaki
    Academic press:
    Applied Spectroscopy (rok: 2022, tom: 76, strony: 28-37), Wydawca: Society of Applied Spectroscopy
    Status:
    Published
    DOI:
    10.1177/00037028211052302 - link to the publication
  4. Spectra–Structure Correlations in Isotopomers of Ethanol (CX3CX2OX; X = H, D): Combined Near-Infrared and Anharmonic Computational Study
    Authors:
    Krzysztof B. Be´c 1,2,* , Justyna Grabska 1, Christian W. Huck 1 and Mirosław A. Czarnecki
    Academic press:
    Molecules (rok: 2019, tom: 24, strony: 2189), Wydawca: MDPI
    Status:
    Published
    DOI:
    10.3390/molecules24112189 - link to the publication
  5. Association and solubility of chlorophenols in CCl4: MIR/NIR spectroscopic and DFT study
    Authors:
    Swapnil Singh, Yukihiro Ozaki and Mirosław Antoni Czarnecki*
    Academic press:
    Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy (rok: 2022, ), Wydawca: Elsevier
    Status:
    Accepted for publication
    DOI:
    10.1016/j.saa.2022.121077 - link to the publication
  6. Effect of conformational isomerism on NIR spectra of ethanol isotopologues. Spectroscopic and anharmonic DFT study
    Authors:
    Krzysztof B. Beć, Justyna Grabska, Christian W. Huck, Mirosław A Czarnecki
    Academic press:
    Journal of Molecular Liquids (rok: 2020, tom: 310, strony: 113271/1-113271/11), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.molliq.2020.113271 - link to the publication
  7. Simulated NI R spectra as sensitive markers of the structure and interactions in nucleobases
    Authors:
    Krzysztof B. Beć1*, Justyna Grabska1, Yukihiro Ozaki2, Mirosław A. Czarnecki3 & Christan W. Huck1
    Academic press:
    Scientific Reports (rok: 2019, tom: 9, strony: 17398), Wydawca: Natureresearch
    Status:
    Published
    DOI:
    10.1038/s41598-019-53827-6 - link to the publication
  8. How much anharmonicity is in vibrational spectra of CH3I and CD3I?
    Authors:
    Swapnil Singh, Mirosław A. Czarnecki
    Academic press:
    Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy (rok: 2021, tom: 248, strony: 119176/1-119176/14), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.saa.2020.119176 - link to the publication
  9. Vibrational intensities and anharmonicity in MIR, NIR and Raman spectra of liquid CHCl3, CDCl3, CHBr3 and CDBr3: spectroscopic and theoretical study.
    Authors:
    Singh Swapnil, Szostak Roman, Czarnecki Mirosław Antoni
    Academic press:
    Journal of Molecular Liquids (rok: 2021, tom: 336, strony: 116277/1-116277/16), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.molliq.2021.116277 - link to the publication
  10. Distinct Difference in Sensitivity of NIR vs. IR Bands of Melamine to Inter-Molecular Interactions with Impact on Analytical Spectroscopy Explained by Anharmonic Quantum Mechanical Study
    Authors:
    Justyna Grabska , Krzysztof B. Beć , Christian G. Kirchler , Yukihiro Ozaki and Christian W. Huck
    Academic press:
    Molecules (rok: 2019, tom: 24, strony: 1402), Wydawca: MDPI
    Status:
    Published
    DOI:
    10.3390/molecules24071402 - link to the publication
  11. IR Spectra of Crystalline Nucleobases: Combination of Periodic Harmonic Calculations with Anharmonic Corrections Based on Finite Models
    Authors:
    Krzysztof B. Beć,*,†,‡ Justyna Grabska,† Mirosław A. Czarnecki,‡ Christian W. Huck,† Marek J. Wójcik,§ Takahito Nakajima,∥ and Yukihiro Ozaki
    Academic press:
    The Journal of Physical Chemistry B (rok: 2019, tom: 123, strony: 10001-10013), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jpcb.9b06285 - link to the publication
  12. Solvent effect on the competition between weak and strong interactions in phenol solutions studied by near-infrared spectroscopy and DFT calculations
    Authors:
    Mirosław Antoni Czarnecki,* Yusuke Morisawa,* Yukiteru Katsumoto, Tomoyuki Takaya, Swapnil Singh, Harumi Sato and Yukihiro Ozaki*
    Academic press:
    Physical Chemistry Chemical Physics (rok: 2021, tom: 23, strony: 19188-19194), Wydawca: Royal Society of Chemistry
    Status:
    Published
    DOI:
    10.1039/d1cp02103f - link to the publication
  1. Hydrogen Bonding from Perspective of Overtones and Combination Modes: Near-Infrared Spectroscopic Study
    Authors:
    Mirosław Antoni Czarnecki*, Yusuke Morisawa, and Yukihiro Ozaki*
    Book:
    Spectroscopy and Computation of Hydrogen-Bonded Systems (rok: 2022, ), Wydawca: Wiley
    Status:
    Submitted

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