New Journal of Chemistry, volume 42, issue 24, pages 19467-19477

A molecular roundabout : triple cyclically arranged hydrogen bonds in light of experiment and theory

Kwocz Agnieszka 1
Hetmańczyk Ł. 2, 3
Pawlukojć A. 3, 4
Kochel Andrzej 1
Lipkowski P 5
1
 
Faculty of Chemistry, University of Wrocław, 14 F. Joliot-Curie str., 50-383 Wrocław, Poland
2
 
Faculty of Chemistry, Jagiellonian University, 2 Gronostajowa Str., 30-387 Kraków, Poland
4
 
Institute of Nuclear Chemistry and Technology, 16 Dorodna Str., 03-195 Warsaw, Poland
5
 
Department of Physical and Quantum Chemistry, Faculty of Chemistry, Wrocław University of Science and Technology, Wyb. Wyspiańskiego str. 27, 50-370 Wrocław, Poland
Publication typeJournal Article
Publication date2018-11-01
Quartile SCImago
Q2
Quartile WOS
Q2
Impact factor3.3
ISSN11440546, 13699261
Materials Chemistry
General Chemistry
Catalysis
Abstract
The paper dwells on the synthesis and diverse studies of cyclically arranged hydrogen bridges in tris-hydroxy aryl Schiff bases. Experimental (IINS, IR, Raman and X-ray) and theoretical (CPMD, DFPT and DFT) studies of tris-hydroxy aryl Schiff bases have been performed in the solid state. This is the pioneer spectroscopic investigation of mutual interactions between hydrogen bridges in a cyclic arrangement. The spectroscopic studies have been carried out by IR, Raman and IINS experimental methods and supported by density functional theory (DFT), plane-wave periodic theory (DFPT) and Car–Parrinello Molecular Dynamics (CPMD) calculations. A study of the impact of steric squeezing on the strength of hydrogen bonds is presented. The remarkable dynamics of the bridged protons in the studied Short Strong Hydrogen Bond (SSHB) has been investigated on the basis of first-principles CPMD calculations. The fundamental investigations of the hydrogen bridge vibrations have been accomplished on the basis of isotopic substitutions (NH → ND and OH → OD) and vibrational Potential Energy Distribution (PED) analysis.

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Kwocz A. et al. A molecular roundabout : triple cyclically arranged hydrogen bonds in light of experiment and theory // New Journal of Chemistry. 2018. Vol. 42. No. 24. pp. 19467-19477.
GOST all authors (up to 50) Copy
Kwocz A., Panek J. J., Jezierska A., Hetmańczyk Ł., Pawlukojć A., Kochel A., Lipkowski P., Filarowski A. A molecular roundabout : triple cyclically arranged hydrogen bonds in light of experiment and theory // New Journal of Chemistry. 2018. Vol. 42. No. 24. pp. 19467-19477.
RIS |
Cite this
RIS Copy
TY - JOUR
DO - 10.1039/C8NJ04339F
UR - https://doi.org/10.1039%2FC8NJ04339F
TI - A molecular roundabout : triple cyclically arranged hydrogen bonds in light of experiment and theory
T2 - New Journal of Chemistry
AU - Kwocz, Agnieszka
AU - Jezierska, Aneta
AU - Hetmańczyk, Ł.
AU - Pawlukojć, A.
AU - Kochel, Andrzej
AU - Lipkowski, P
AU - Filarowski, Alexander
AU - Panek, Jarosław J.
PY - 2018
DA - 2018/11/01 00:00:00
PB - Royal Society of Chemistry (RSC)
SP - 19467-19477
IS - 24
VL - 42
SN - 1144-0546
SN - 1369-9261
ER -
BibTex |
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BibTex Copy
@article{2018_Kwocz
author = {Agnieszka Kwocz and Aneta Jezierska and Ł. Hetmańczyk and A. Pawlukojć and Andrzej Kochel and P Lipkowski and Alexander Filarowski and Jarosław J. Panek},
title = {A molecular roundabout : triple cyclically arranged hydrogen bonds in light of experiment and theory},
journal = {New Journal of Chemistry},
year = {2018},
volume = {42},
publisher = {Royal Society of Chemistry (RSC)},
month = {nov},
url = {https://doi.org/10.1039%2FC8NJ04339F},
number = {24},
pages = {19467--19477},
doi = {10.1039/C8NJ04339F}
}
MLA
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MLA Copy
Kwocz, Agnieszka, et al. “A molecular roundabout : triple cyclically arranged hydrogen bonds in light of experiment and theory.” New Journal of Chemistry, vol. 42, no. 24, Nov. 2018, pp. 19467-19477. https://doi.org/10.1039%2FC8NJ04339F.
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