Origin of the 900 cm(-1) broad double-hump OH vibrational feature of strongly hydrogen-bonded carboxylic acids

The Journal of Chemical Physics
Brian L Van Hoozen, Poul B Petersen

Abstract

Medium and strong hydrogen bonds are common in biological systems. Here, they provide structural support and can act as proton transfer relays to drive electron and/or energy transfer. Infrared spectroscopy is a sensitive probe of molecular structure and hydrogen bond strength but strongly hydrogen-bonded structures often exhibit very broad and complex vibrational bands. As an example, strong hydrogen bonds between carboxylic acids and nitrogen-containing aromatic bases commonly display a 900 cm(-1) broad feature with a remarkable double-hump structure. Although previous studies have assigned this feature to the OH, the exact origin of the shape and width of this unusual feature is not well understood. In this study, we present ab initio calculations of the contributions of the OH stretch and bend vibrational modes to the vibrational spectrum of strongly hydrogen-bonded heterodimers of carboxylic acids and nitrogen-containing aromatic bases, taking the 7-azaindole--acetic acid and pyridine--acetic acid dimers as examples. Our calculations take into account coupling between the OH stretch and bend modes as well as how both of these modes are affected by lower frequency dimer stretch modes, which modulate the distance between the...Continue Reading

References

Jul 21, 2004·The Journal of Chemical Physics·Karsten HeyneShaul Mukamel
Aug 13, 2005·The Journal of Chemical Physics·J R SchmidtJ L Skinner
Aug 11, 2007·Physical Chemistry Chemical Physics : PCCP·Steven T ShipmanBrooks H Pate
Sep 30, 2008·The Journal of Physical Chemistry. B·Poul B PetersenAndrei Tokmakoff
Jan 11, 2011·Journal of Chemical Theory and Computation·Kanchana S ThanthiriwatteC David Sherrill

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Citations

Nov 27, 2015·The Journal of Physical Chemistry. a·Conrad Tristan WolkeMark A Johnson
Oct 16, 2015·The Journal of Physical Chemistry. a·Jheng-Wei LiJer-Lai Kuo
Nov 23, 2015·The Journal of Chemical Physics·Aritra Mandal, Andrei Tokmakoff
Nov 17, 2015·The Journal of Chemical Physics·Brian L Van Hoozen, Poul B Petersen
Apr 9, 2018·The Journal of Chemical Physics·Brian L Van Hoozen, Poul B Petersen
Feb 22, 2018·The Journal of Physical Chemistry. a·Ashley M Stingel, Poul B Petersen
Apr 12, 2018·Journal of the American Chemical Society·Valeriu ScutelnicJongcheol Seo

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