Infrared and Raman spectroscopy of non-conventional hydrogen bonding between N,N'-disubstituted urea and thiourea groups : a combined experimental and theoretical investigation

Rozenn Le Parc; Vania T. Freitas; Patrick Hermet; Ana M. Cojocariu; Xavier Cattoën; Hubert Wadepohl; David Maurin; Cheuk Hin Tse; John R. Bartlett; Rute A. S. Ferreira; Luis D. Carlos; Michel Wong Chi Wong; Jean-Louis Bantignies

doi:10.1039/c8cp06625f

Infrared and Raman spectroscopy of non-conventional hydrogen bonding between N,N'-disubstituted urea and thiourea groups : a combined experimental and theoretical investigation

Rozenn Le Parc, Vania T. Freitas, Patrick Hermet, Ana M. Cojocariu, Xavier Cattoën, Hubert Wadepohl, David Maurin, Cheuk Hin Tse, John R. Bartlett, Rute A. S. Ferreira, Luis D. Carlos, Michel Wong Chi Wong, Jean-Louis Bantignies

Western Sydney University

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

Abstract

The variety of H bond (HB) interactions is a source of inspiration for bottom-up molecular engineering through self-aggregation. Non-conventional intermolecular HBs between N,N′-disubstituted urea and thiourea are studied in detail by vibrational spectroscopies and ab initio calculations. Raman and IR mode assignments are given. We show that it is possible to study selectively the different intermolecular bifurcated intra- and inter-dimer HBs with the two types of HB acceptors. Through the ab initio calculation, the thioamide I mode, a specific marker of N-H⋯SC HB interactions, is unambiguously identified.

Original language	English
Pages (from-to)	3310-3317
Number of pages	8
Journal	Physical Chemistry Chemical Physics
Volume	21
Issue number	6
DOIs	https://doi.org/10.1039/c8cp06625f
Publication status	Published - 2019

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10.1039/c8cp06625f

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Le Parc, R., Freitas, V. T., Hermet, P., Cojocariu, A. M., Cattoën, X., Wadepohl, H., Maurin, D., Tse, C. H., Bartlett, J. R., Ferreira, R. A. S., Carlos, L. D., Wong, M. W. C., & Bantignies, J.-L. (2019). Infrared and Raman spectroscopy of non-conventional hydrogen bonding between N,N'-disubstituted urea and thiourea groups : a combined experimental and theoretical investigation. Physical Chemistry Chemical Physics, 21(6), 3310-3317. https://doi.org/10.1039/c8cp06625f

@article{79bbb8a08e194f93b8e5b624f479dbf3,

title = "Infrared and Raman spectroscopy of non-conventional hydrogen bonding between N,N'-disubstituted urea and thiourea groups : a combined experimental and theoretical investigation",

abstract = "The variety of H bond (HB) interactions is a source of inspiration for bottom-up molecular engineering through self-aggregation. Non-conventional intermolecular HBs between N,N′-disubstituted urea and thiourea are studied in detail by vibrational spectroscopies and ab initio calculations. Raman and IR mode assignments are given. We show that it is possible to study selectively the different intermolecular bifurcated intra- and inter-dimer HBs with the two types of HB acceptors. Through the ab initio calculation, the thioamide I mode, a specific marker of N-H⋯SC HB interactions, is unambiguously identified.",

author = "{Le Parc}, Rozenn and Freitas, {Vania T.} and Patrick Hermet and Cojocariu, {Ana M.} and Xavier Catto{\"e}n and Hubert Wadepohl and David Maurin and Tse, {Cheuk Hin} and Bartlett, {John R.} and Ferreira, {Rute A. S.} and Carlos, {Luis D.} and Wong, {Michel Wong Chi} and Jean-Louis Bantignies",

year = "2019",

doi = "10.1039/c8cp06625f",

language = "English",

volume = "21",

pages = "3310--3317",

journal = "Physical Chemistry Chemical Physics",

issn = "1463-9076",

publisher = "Royal Society of Chemistry",

number = "6",

}

Le Parc, R, Freitas, VT, Hermet, P, Cojocariu, AM, Cattoën, X, Wadepohl, H, Maurin, D, Tse, CH, Bartlett, JR, Ferreira, RAS, Carlos, LD, Wong, MWC & Bantignies, J-L 2019, 'Infrared and Raman spectroscopy of non-conventional hydrogen bonding between N,N'-disubstituted urea and thiourea groups : a combined experimental and theoretical investigation', Physical Chemistry Chemical Physics, vol. 21, no. 6, pp. 3310-3317. https://doi.org/10.1039/c8cp06625f

Infrared and Raman spectroscopy of non-conventional hydrogen bonding between N,N'-disubstituted urea and thiourea groups : a combined experimental and theoretical investigation. / Le Parc, Rozenn; Freitas, Vania T.; Hermet, Patrick et al.
In: Physical Chemistry Chemical Physics, Vol. 21, No. 6, 2019, p. 3310-3317.

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

TY - JOUR

T1 - Infrared and Raman spectroscopy of non-conventional hydrogen bonding between N,N'-disubstituted urea and thiourea groups : a combined experimental and theoretical investigation

AU - Le Parc, Rozenn

AU - Freitas, Vania T.

AU - Hermet, Patrick

AU - Cojocariu, Ana M.

AU - Cattoën, Xavier

AU - Wadepohl, Hubert

AU - Maurin, David

AU - Tse, Cheuk Hin

AU - Bartlett, John R.

AU - Ferreira, Rute A. S.

AU - Carlos, Luis D.

AU - Wong, Michel Wong Chi

AU - Bantignies, Jean-Louis

PY - 2019

Y1 - 2019

N2 - The variety of H bond (HB) interactions is a source of inspiration for bottom-up molecular engineering through self-aggregation. Non-conventional intermolecular HBs between N,N′-disubstituted urea and thiourea are studied in detail by vibrational spectroscopies and ab initio calculations. Raman and IR mode assignments are given. We show that it is possible to study selectively the different intermolecular bifurcated intra- and inter-dimer HBs with the two types of HB acceptors. Through the ab initio calculation, the thioamide I mode, a specific marker of N-H⋯SC HB interactions, is unambiguously identified.

AB - The variety of H bond (HB) interactions is a source of inspiration for bottom-up molecular engineering through self-aggregation. Non-conventional intermolecular HBs between N,N′-disubstituted urea and thiourea are studied in detail by vibrational spectroscopies and ab initio calculations. Raman and IR mode assignments are given. We show that it is possible to study selectively the different intermolecular bifurcated intra- and inter-dimer HBs with the two types of HB acceptors. Through the ab initio calculation, the thioamide I mode, a specific marker of N-H⋯SC HB interactions, is unambiguously identified.

UR - https://hdl.handle.net/1959.7/uws:64388

U2 - 10.1039/c8cp06625f

DO - 10.1039/c8cp06625f

M3 - Article

SN - 1463-9076

VL - 21

SP - 3310

EP - 3317

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

IS - 6

ER -

Infrared and Raman spectroscopy of non-conventional hydrogen bonding between N,N'-disubstituted urea and thiourea groups : a combined experimental and theoretical investigation

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