Spectroscopic identification of hydrogen bond vibrations and quasi-isostructural polymorphism in n-salicylideneaniline

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Spectroscopic identification of hydrogen bond vibrations and quasi-isostructural polymorphism in n-salicylideneaniline. / Hetmańczyk, Łukasz; Goremychkin, Eugene A.; Waliszewski, Janusz; Vener, Mikhail V.; Lipkowski, Paweł; Tolstoy, Peter M.; Filarowski, Aleksander.

In: Molecules, Vol. 26, No. 16, 5043, 20.08.2021.

Research output: Contribution to journal › Article › peer-review

Author

Hetmańczyk, Łukasz ; Goremychkin, Eugene A. ; Waliszewski, Janusz ; Vener, Mikhail V. ; Lipkowski, Paweł ; Tolstoy, Peter M. ; Filarowski, Aleksander. / Spectroscopic identification of hydrogen bond vibrations and quasi-isostructural polymorphism in n-salicylideneaniline. In: Molecules. 2021 ; Vol. 26, No. 16.

BibTeX

@article{ac1537b590fe43b7a70baef05cf2fd66,

title = "Spectroscopic identification of hydrogen bond vibrations and quasi-isostructural polymorphism in n-salicylideneaniline",

abstract = "The ortho-hydroxy aryl Schiff base 2-[(E)-(phenylimino)methyl]phenol and its deutero-derivative have been studied by the inelastic incoherent neutron scattering (IINS), infrared (IR) and Raman experimental methods, as well as by Density Functional Theory (DFT) and Density-Functional Perturbation Theory (DFPT) simulations. The assignments of vibrational modes within the 3500–50 cm−1 spectral region made it possible to state that the strong hydrogen bond in the studied compound can be classified as the so-called quasi-aromatic bond. The isotopic substitution supplemented by the results of DFT calculations allowed us to identify vibrational bands associated with all five major hydrogen bond vibrations. Quasi-isostructural polymorphism of 2-[(E)-(phenylimino)methyl]phenol (SA) and 2-[(E)-(phenyl-D5-imino)methyl]phenol (SA-C6D5 ) has been studied by powder X-ray diffraction in the 20–320 K temperature range.",

keywords = "Hydrogen bond, Inelastic incoherent neutron scattering, Isotopic effect, Schiff bases, INTENSITIES, MOLECULAR-ORBITAL METHODS, CRYSTAL-STRUCTURE, PHOTOCHROMISM, FT-IR, isotopic effect, INELASTIC NEUTRON-SCATTERING, SOLID-STATE, inelastic incoherent neutron scattering, SCHIFF-BASES, DYNAMICS, THERMOCHROMY, hydrogen bond",

author = "{\L}ukasz Hetma{\'n}czyk and Goremychkin, {Eugene A.} and Janusz Waliszewski and Vener, {Mikhail V.} and Pawe{\l} Lipkowski and Tolstoy, {Peter M.} and Aleksander Filarowski",

note = "Publisher Copyright: {\textcopyright} 2021 by the authors. Licensee MDPI, Basel, Switzerland.",

year = "2021",

month = aug,

day = "20",

doi = "10.3390/molecules26165043",

language = "English",

volume = "26",

journal = "Molecules",

issn = "1420-3049",

publisher = "MDPI AG",

number = "16",

}

RIS

TY - JOUR

T1 - Spectroscopic identification of hydrogen bond vibrations and quasi-isostructural polymorphism in n-salicylideneaniline

AU - Hetmańczyk, Łukasz

AU - Goremychkin, Eugene A.

AU - Waliszewski, Janusz

AU - Vener, Mikhail V.

AU - Lipkowski, Paweł

AU - Tolstoy, Peter M.

AU - Filarowski, Aleksander

PY - 2021/8/20

Y1 - 2021/8/20

N2 - The ortho-hydroxy aryl Schiff base 2-[(E)-(phenylimino)methyl]phenol and its deutero-derivative have been studied by the inelastic incoherent neutron scattering (IINS), infrared (IR) and Raman experimental methods, as well as by Density Functional Theory (DFT) and Density-Functional Perturbation Theory (DFPT) simulations. The assignments of vibrational modes within the 3500–50 cm−1 spectral region made it possible to state that the strong hydrogen bond in the studied compound can be classified as the so-called quasi-aromatic bond. The isotopic substitution supplemented by the results of DFT calculations allowed us to identify vibrational bands associated with all five major hydrogen bond vibrations. Quasi-isostructural polymorphism of 2-[(E)-(phenylimino)methyl]phenol (SA) and 2-[(E)-(phenyl-D5-imino)methyl]phenol (SA-C6D5 ) has been studied by powder X-ray diffraction in the 20–320 K temperature range.

AB - The ortho-hydroxy aryl Schiff base 2-[(E)-(phenylimino)methyl]phenol and its deutero-derivative have been studied by the inelastic incoherent neutron scattering (IINS), infrared (IR) and Raman experimental methods, as well as by Density Functional Theory (DFT) and Density-Functional Perturbation Theory (DFPT) simulations. The assignments of vibrational modes within the 3500–50 cm−1 spectral region made it possible to state that the strong hydrogen bond in the studied compound can be classified as the so-called quasi-aromatic bond. The isotopic substitution supplemented by the results of DFT calculations allowed us to identify vibrational bands associated with all five major hydrogen bond vibrations. Quasi-isostructural polymorphism of 2-[(E)-(phenylimino)methyl]phenol (SA) and 2-[(E)-(phenyl-D5-imino)methyl]phenol (SA-C6D5 ) has been studied by powder X-ray diffraction in the 20–320 K temperature range.

KW - Hydrogen bond

KW - Inelastic incoherent neutron scattering

KW - Isotopic effect

KW - Schiff bases

KW - INTENSITIES

KW - MOLECULAR-ORBITAL METHODS

KW - CRYSTAL-STRUCTURE

KW - PHOTOCHROMISM

KW - FT-IR

KW - isotopic effect

KW - INELASTIC NEUTRON-SCATTERING

KW - SOLID-STATE

KW - inelastic incoherent neutron scattering

KW - SCHIFF-BASES

KW - DYNAMICS

KW - THERMOCHROMY

KW - hydrogen bond

UR - http://www.scopus.com/inward/record.url?scp=85113468403&partnerID=8YFLogxK

U2 - 10.3390/molecules26165043

DO - 10.3390/molecules26165043

M3 - Article

AN - SCOPUS:85113468403

VL - 26

JO - Molecules

JF - Molecules

SN - 1420-3049

IS - 16

M1 - 5043

ER -

ID: 85604752