Projects funded by the NCN

Information on the principal investigator and host institution

Information of the project and the call

Keywords

Equipment

Delete all

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. Program Grams/AI (2 szt.) (7 500 PLN)
  3. Edytor plików PDF - Adobe Reader.
  4. Pompa próżniowa (11 193 PLN)
  5. Oprogramowanie GaussView v6+Gaussian v16 Utilities.
  6. Spektrometr do pomiarów widm NIR (260 000 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. 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
  3. 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
  4. 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
  5. 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
  6. 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
  7. 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
  8. 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
  9. 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
  10. 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
  11. 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
  12. 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
  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

O Narodowym Centrum Nauki

Finansowanie nauki

Współpraca zagraniczna

Centrum prasowe

Deklaracja dostępności
Przetwarzanie danych osobowych
Polityka cookies

Partnerzy