Chemical Physics Letters, Vol.659, 117-120, 2016
Spectral features of guanidinium-carboxylate salt bridges. The combined ATR-IR and theoretical studies of aqueous solution of guanidinium acetate
The spectrum of guanidinium acetate in aqueous solution has been recorded by attenuated total reflectance infrared spectroscopy (ATR-IR). Assignments of the bands have been done using the polarizable continuum model (PCM). Three IR intensive bands at 1670, 1550, and 1410 cm(-1) are associated with stretching and bending vibrations of the groups forming a ring of six heavy atoms of the bidentate configuration of guanidinium acetate. The relatively weak broad band near 2200 cm-1 is tentatively assigned to the stretching vibration of the N-H center dot center dot center dot O fragment of the hydrogen-bonded ion pairs. (C) 2016 Elsevier B.V. All rights reserved.
Keywords:Contact ion pair;Intermolecular hydrogen bonds;DFT computations;Polarizable continuum model;Classical MD simulations