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Spectroscopic and structural consequences of intramolecular hydrogen bond formation in ortho-dimethylaminomethylphenol. / Koll, A.; Melikova, S. M.; Karpfen, A.; Wolschann, P.

In: Journal of Molecular Structure, Vol. 559, No. 1-3, 07.01.2001, p. 127-145.

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

Harvard

Koll, A, Melikova, SM, Karpfen, A & Wolschann, P 2001, 'Spectroscopic and structural consequences of intramolecular hydrogen bond formation in ortho-dimethylaminomethylphenol', Journal of Molecular Structure, vol. 559, no. 1-3, pp. 127-145. https://doi.org/10.1016/S0022-2860(00)00682-7

APA

Koll, A., Melikova, S. M., Karpfen, A., & Wolschann, P. (2001). Spectroscopic and structural consequences of intramolecular hydrogen bond formation in ortho-dimethylaminomethylphenol. Journal of Molecular Structure, 559(1-3), 127-145. https://doi.org/10.1016/S0022-2860(00)00682-7

Vancouver

Koll A, Melikova SM, Karpfen A, Wolschann P. Spectroscopic and structural consequences of intramolecular hydrogen bond formation in ortho-dimethylaminomethylphenol. Journal of Molecular Structure. 2001 Jan 7;559(1-3):127-145. https://doi.org/10.1016/S0022-2860(00)00682-7

Author

Koll, A. ; Melikova, S. M. ; Karpfen, A. ; Wolschann, P. / Spectroscopic and structural consequences of intramolecular hydrogen bond formation in ortho-dimethylaminomethylphenol. In: Journal of Molecular Structure. 2001 ; Vol. 559, No. 1-3. pp. 127-145.

BibTeX

@article{0e51566bc89d4fc38af8c4b259fb730e,
title = "Spectroscopic and structural consequences of intramolecular hydrogen bond formation in ortho-dimethylaminomethylphenol",
abstract = "Ab initio and density functional calculations are applied to analyse the structure of the Mannich base ortho-dimethylaminomethylphenol with emphasis on a detailed description of the properties of the intramolecular hydrogen bond. The calculated structures of the components, phenol and dimethylbenzylamine, are compared to the geometries of the hydrogen-bonded and open forms of the Mannich base. Additionally, the gas-phase infrared spectra of the Mannich base and of dimethylbenzylamine are presented. The experimental spectra are confronted with theoretical infrared spectra and interpreted with the aid of a detailed normal coordinate analysis. Trends in the modifications of computed harmonic force constants upon closure of the intramolecular hydrogen bond are monitored and discussed.",
keywords = "Ab initio calculations, DFT methods, Dimethylbenzylamine, Gas-phase IR spectra, Intramolecular hydrogen bonding, Mannich bases, Ortho-dimethylaminomethylphenol",
author = "A. Koll and Melikova, {S. M.} and A. Karpfen and P. Wolschann",
note = "Funding Information: The authors wish to thank the {\"O}AD for financial support within the Polish–Austrian exchange program (17/98 and 22/2000), and E. Liedl and V. Stummer for technical assistance. S.M. thanks the Russian Foundation for Basic Research (project N 97-03-33658a). ",
year = "2001",
month = jan,
day = "7",
doi = "10.1016/S0022-2860(00)00682-7",
language = "English",
volume = "559",
pages = "127--145",
journal = "Journal of Molecular Structure",
issn = "0022-2860",
publisher = "Elsevier",
number = "1-3",

}

RIS

TY - JOUR

T1 - Spectroscopic and structural consequences of intramolecular hydrogen bond formation in ortho-dimethylaminomethylphenol

AU - Koll, A.

AU - Melikova, S. M.

AU - Karpfen, A.

AU - Wolschann, P.

N1 - Funding Information: The authors wish to thank the ÖAD for financial support within the Polish–Austrian exchange program (17/98 and 22/2000), and E. Liedl and V. Stummer for technical assistance. S.M. thanks the Russian Foundation for Basic Research (project N 97-03-33658a).

PY - 2001/1/7

Y1 - 2001/1/7

N2 - Ab initio and density functional calculations are applied to analyse the structure of the Mannich base ortho-dimethylaminomethylphenol with emphasis on a detailed description of the properties of the intramolecular hydrogen bond. The calculated structures of the components, phenol and dimethylbenzylamine, are compared to the geometries of the hydrogen-bonded and open forms of the Mannich base. Additionally, the gas-phase infrared spectra of the Mannich base and of dimethylbenzylamine are presented. The experimental spectra are confronted with theoretical infrared spectra and interpreted with the aid of a detailed normal coordinate analysis. Trends in the modifications of computed harmonic force constants upon closure of the intramolecular hydrogen bond are monitored and discussed.

AB - Ab initio and density functional calculations are applied to analyse the structure of the Mannich base ortho-dimethylaminomethylphenol with emphasis on a detailed description of the properties of the intramolecular hydrogen bond. The calculated structures of the components, phenol and dimethylbenzylamine, are compared to the geometries of the hydrogen-bonded and open forms of the Mannich base. Additionally, the gas-phase infrared spectra of the Mannich base and of dimethylbenzylamine are presented. The experimental spectra are confronted with theoretical infrared spectra and interpreted with the aid of a detailed normal coordinate analysis. Trends in the modifications of computed harmonic force constants upon closure of the intramolecular hydrogen bond are monitored and discussed.

KW - Ab initio calculations

KW - DFT methods

KW - Dimethylbenzylamine

KW - Gas-phase IR spectra

KW - Intramolecular hydrogen bonding

KW - Mannich bases

KW - Ortho-dimethylaminomethylphenol

UR - http://www.scopus.com/inward/record.url?scp=0035819299&partnerID=8YFLogxK

U2 - 10.1016/S0022-2860(00)00682-7

DO - 10.1016/S0022-2860(00)00682-7

M3 - Article

AN - SCOPUS:0035819299

VL - 559

SP - 127

EP - 145

JO - Journal of Molecular Structure

JF - Journal of Molecular Structure

SN - 0022-2860

IS - 1-3

ER -

ID: 90571637