TY - JOUR

T1 - Symmetry/asymmetry of the NHN hydrogen bond in protonated 1,8-bis(Dimethylamino)naphthalene

AU - Piękoś, Patrycja

AU - Jezierska, Aneta

AU - Panek, Jarosław J.

AU - Goremychkin, Eugene A.

AU - Pozharskii, Alexander F.

AU - Antonov, Alexander S.

AU - Tolstoy, Peter M.

AU - Filarowski, Aleksander

N1 - Funding Information: Funding: This research was funded by the Russian Science Foundation (RSF; grant no. 18-13-00050) and the Polish Government Plenipotentiary for JINR in Dubna (75/24/2020; p. 75; data 03.02.2020). Publisher Copyright: © 2020 by the authors. Licensee MDPI, Basel, Switzerland. Copyright: Copyright 2020 Elsevier B.V., All rights reserved.

PY - 2020/11

Y1 - 2020/11

N2 - Experimental and theoretical results are presented based on vibrational spectra and motional dynamics of 1,8-bis(dimethylamino)naphthalene (DMAN) and its protonated forms (DMANH+ and the DMANH+ HSO4− complex). The studies of these compounds have been performed in the gas phase and solid-state. Spectroscopic investigations were carried out by infrared spectroscopy (IR), Raman, and incoherent inelastic neutron scattering (IINS) experimental methods. Density functional theory (DFT) and Car–Parrinello molecular dynamics (CPMD) methods were applied to support our experimental findings. The fundamental investigations of hydrogen bridge vibrations were accomplished on the basis of isotopic substitutions (NH → ND). Special attention was paid to the bridged proton dynamics in the DMANH+ complex, which was found to be affected by interactions with the HSO4− anion.

AB - Experimental and theoretical results are presented based on vibrational spectra and motional dynamics of 1,8-bis(dimethylamino)naphthalene (DMAN) and its protonated forms (DMANH+ and the DMANH+ HSO4− complex). The studies of these compounds have been performed in the gas phase and solid-state. Spectroscopic investigations were carried out by infrared spectroscopy (IR), Raman, and incoherent inelastic neutron scattering (IINS) experimental methods. Density functional theory (DFT) and Car–Parrinello molecular dynamics (CPMD) methods were applied to support our experimental findings. The fundamental investigations of hydrogen bridge vibrations were accomplished on the basis of isotopic substitutions (NH → ND). Special attention was paid to the bridged proton dynamics in the DMANH+ complex, which was found to be affected by interactions with the HSO4− anion.

KW - CPMD

KW - DFT

KW - DMAN

KW - IINS

KW - Intramolecular hydrogen bond

KW - Proton sponge

UR - http://www.scopus.com/inward/record.url?scp=85096552574&partnerID=8YFLogxK

UR - https://www.mendeley.com/catalogue/a6b85437-33ad-3353-9002-b21e21e19908/

U2 - 10.3390/sym12111924

DO - 10.3390/sym12111924

M3 - Article

AN - SCOPUS:85096552574

VL - 12

SP - 1

EP - 26

JO - Symmetry

JF - Symmetry

SN - 2073-8994

IS - 11

M1 - 1924

ER -