Redshift or adduct stabilization -- a computational study of hydrogen bonding in adducts of protonated carboxylic acids

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Redshift or adduct stabilization -- a computational study of hydrogen bonding in adducts of protonated carboxylic acids. / Olesen, Solveig Gaarn; Hammerum, Steen.

I: European Journal of Mass Spectrometry, Bind 15, Nr. 2, 2009, s. 239–248.

Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt

Harvard

Olesen, SG & Hammerum, S 2009, 'Redshift or adduct stabilization -- a computational study of hydrogen bonding in adducts of protonated carboxylic acids', European Journal of Mass Spectrometry, bind 15, nr. 2, s. 239–248.

APA

Olesen, S. G., & Hammerum, S. (2009). Redshift or adduct stabilization -- a computational study of hydrogen bonding in adducts of protonated carboxylic acids. European Journal of Mass Spectrometry, 15(2), 239–248.

Vancouver

Olesen SG, Hammerum S. Redshift or adduct stabilization -- a computational study of hydrogen bonding in adducts of protonated carboxylic acids. European Journal of Mass Spectrometry. 2009;15(2):239–248.

Author

Olesen, Solveig Gaarn ; Hammerum, Steen. / Redshift or adduct stabilization -- a computational study of hydrogen bonding in adducts of protonated carboxylic acids. I: European Journal of Mass Spectrometry. 2009 ; Bind 15, Nr. 2. s. 239–248.

Bibtex

@article{986cd390ddde11ddb5fc000ea68e967b,
title = "Redshift or adduct stabilization -- a computational study of hydrogen bonding in adducts of protonated carboxylic acids",
abstract = "It is generally expected that the hydrogen bond strength in a D-H-A adductis predicted by the difference between the proton affinities of D and A,measured by the adduct stabilization, and demonstrated by the IR redshiftof the D-H bond stretching vibrational frequency. These criteria donot always yield consistent predictions, as illustrated by the hydrogenbonds formed by the E and Z OH groups of protonated carboxylic acids.The delta-PA and the stabilization of a series of hydrogen bondedadducts indicate that the E OH group forms the stronger hydrogen bonds,whereas the bond length changes and the redshift favor the Z OH group,matching the results of NBO and AIM calculations. This reflects that thethermochemistry of adduct formation is not a good measure of the hydrogenbond strength in charged adducts, and that the ionic interactions inthe E and Z adducts of protonated carboxylic acids are different. TheOH bond length and IR redshift afford the better measure of hydrogenbond strength.",
author = "Olesen, {Solveig Gaarn} and Steen Hammerum",
year = "2009",
language = "English",
volume = "15",
pages = "239–248",
journal = "European Journal of Mass Spectrometry",
issn = "1469-0667",
publisher = "I M Publications LLP",
number = "2",

}

RIS

TY - JOUR

T1 - Redshift or adduct stabilization -- a computational study of hydrogen bonding in adducts of protonated carboxylic acids

AU - Olesen, Solveig Gaarn

AU - Hammerum, Steen

PY - 2009

Y1 - 2009

N2 - It is generally expected that the hydrogen bond strength in a D-H-A adductis predicted by the difference between the proton affinities of D and A,measured by the adduct stabilization, and demonstrated by the IR redshiftof the D-H bond stretching vibrational frequency. These criteria donot always yield consistent predictions, as illustrated by the hydrogenbonds formed by the E and Z OH groups of protonated carboxylic acids.The delta-PA and the stabilization of a series of hydrogen bondedadducts indicate that the E OH group forms the stronger hydrogen bonds,whereas the bond length changes and the redshift favor the Z OH group,matching the results of NBO and AIM calculations. This reflects that thethermochemistry of adduct formation is not a good measure of the hydrogenbond strength in charged adducts, and that the ionic interactions inthe E and Z adducts of protonated carboxylic acids are different. TheOH bond length and IR redshift afford the better measure of hydrogenbond strength.

AB - It is generally expected that the hydrogen bond strength in a D-H-A adductis predicted by the difference between the proton affinities of D and A,measured by the adduct stabilization, and demonstrated by the IR redshiftof the D-H bond stretching vibrational frequency. These criteria donot always yield consistent predictions, as illustrated by the hydrogenbonds formed by the E and Z OH groups of protonated carboxylic acids.The delta-PA and the stabilization of a series of hydrogen bondedadducts indicate that the E OH group forms the stronger hydrogen bonds,whereas the bond length changes and the redshift favor the Z OH group,matching the results of NBO and AIM calculations. This reflects that thethermochemistry of adduct formation is not a good measure of the hydrogenbond strength in charged adducts, and that the ionic interactions inthe E and Z adducts of protonated carboxylic acids are different. TheOH bond length and IR redshift afford the better measure of hydrogenbond strength.

M3 - Journal article

VL - 15

SP - 239

EP - 248

JO - European Journal of Mass Spectrometry

JF - European Journal of Mass Spectrometry

SN - 1469-0667

IS - 2

ER -

ID: 9593175