Similar strength of the NH⋯O and NH⋯S hydrogen bonds in binary complexes

Cecilie Lindholm Andersen; Christine S. Jensen; Kasper Mackeprang; Lin Du; Solvejg Jørgensen; Henrik Grum Kjærgaard

doi:10.1021/jp5086679

Similar strength of the NH⋯O and NH⋯S hydrogen bonds in binary complexes

Cecilie Lindholm Andersen, Christine S. Jensen, Kasper Mackeprang, Lin Du, Solvejg Jørgensen, Henrik Grum Kjærgaard^*

^*Corresponding author af dette arbejde

Kemisk Institut

35 Citationer (Scopus)

Abstract

The weakly interacting complexes of dimethylamine with dimethyl ether (DMA-DME) and with dimethylsulfide (DMA-DMS) have been detected in the gas phase using Fourier transform infrared spectroscopy at room temperature. The observed redshift of the fundamental NH-stretching frequency was found to be extremely small with only 5 and 19 cm^-1 for DMA-DME and DMA-DMS, respectively. The experimentally determined integrated absorbance has been combined with a calculated oscillator strength to determine an equilibrium constant of 2 × 10^-3 and 4 × 10^-3 for the DMA-DME and DMA-DMS complexes, respectively. The topological analyses reveal that several hydrogen bond interactions are present in the complexes. The calculated binding energies, geometric parameters, observed redshifts, and topological analyses suggest that oxygen and sulfur are hydrogen bond acceptors of similar strength. (Graph Presented).

Originalsprog	Engelsk
Tidsskrift	Journal of Physical Chemistry A
Vol/bind	118
Udgave nummer	46
Sider (fra-til)	11074-11082
Antal sider	9
ISSN	1089-5639
DOI	https://doi.org/10.1021/jp5086679
Status	Udgivet - 2014

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10.1021/jp5086679

Citationsformater

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title = "Similar strength of the NH⋯O and NH⋯S hydrogen bonds in binary complexes",

abstract = "The weakly interacting complexes of dimethylamine with dimethyl ether (DMA-DME) and with dimethylsulfide (DMA-DMS) have been detected in the gas phase using Fourier transform infrared spectroscopy at room temperature. The observed redshift of the fundamental NH-stretching frequency was found to be extremely small with only 5 and 19 cm-1 for DMA-DME and DMA-DMS, respectively. The experimentally determined integrated absorbance has been combined with a calculated oscillator strength to determine an equilibrium constant of 2 × 10-3 and 4 × 10-3 for the DMA-DME and DMA-DMS complexes, respectively. The topological analyses reveal that several hydrogen bond interactions are present in the complexes. The calculated binding energies, geometric parameters, observed redshifts, and topological analyses suggest that oxygen and sulfur are hydrogen bond acceptors of similar strength. (Graph Presented).",

author = "Andersen, {Cecilie Lindholm} and Jensen, {Christine S.} and Kasper Mackeprang and Lin Du and Solvejg J{\o}rgensen and Kj{\ae}rgaard, {Henrik Grum}",

year = "2014",

doi = "10.1021/jp5086679",

language = "English",

volume = "118",

pages = "11074--11082",

journal = "Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory",

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TY - JOUR

T1 - Similar strength of the NH⋯O and NH⋯S hydrogen bonds in binary complexes

AU - Andersen, Cecilie Lindholm

AU - Jensen, Christine S.

AU - Mackeprang, Kasper

AU - Du, Lin

AU - Jørgensen, Solvejg

AU - Kjærgaard, Henrik Grum

PY - 2014

Y1 - 2014

N2 - The weakly interacting complexes of dimethylamine with dimethyl ether (DMA-DME) and with dimethylsulfide (DMA-DMS) have been detected in the gas phase using Fourier transform infrared spectroscopy at room temperature. The observed redshift of the fundamental NH-stretching frequency was found to be extremely small with only 5 and 19 cm-1 for DMA-DME and DMA-DMS, respectively. The experimentally determined integrated absorbance has been combined with a calculated oscillator strength to determine an equilibrium constant of 2 × 10-3 and 4 × 10-3 for the DMA-DME and DMA-DMS complexes, respectively. The topological analyses reveal that several hydrogen bond interactions are present in the complexes. The calculated binding energies, geometric parameters, observed redshifts, and topological analyses suggest that oxygen and sulfur are hydrogen bond acceptors of similar strength. (Graph Presented).

AB - The weakly interacting complexes of dimethylamine with dimethyl ether (DMA-DME) and with dimethylsulfide (DMA-DMS) have been detected in the gas phase using Fourier transform infrared spectroscopy at room temperature. The observed redshift of the fundamental NH-stretching frequency was found to be extremely small with only 5 and 19 cm-1 for DMA-DME and DMA-DMS, respectively. The experimentally determined integrated absorbance has been combined with a calculated oscillator strength to determine an equilibrium constant of 2 × 10-3 and 4 × 10-3 for the DMA-DME and DMA-DMS complexes, respectively. The topological analyses reveal that several hydrogen bond interactions are present in the complexes. The calculated binding energies, geometric parameters, observed redshifts, and topological analyses suggest that oxygen and sulfur are hydrogen bond acceptors of similar strength. (Graph Presented).

U2 - 10.1021/jp5086679

DO - 10.1021/jp5086679

M3 - Journal article

C2 - 25340722

AN - SCOPUS:84912127238

SN - 1089-5639

VL - 118

SP - 11074

EP - 11082

JO - Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory

JF - Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory

IS - 46

ER -

Similar strength of the NH⋯O and NH⋯S hydrogen bonds in binary complexes

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