Temperature and H/D Isotopic Effects in the IR Spectra of the Hydrogen Bond in Solid-State 2-Furanacetic Acid and 2-Furanacrylic Acid

Figure 17

Temperature-induced evolution of the 𝜈_O−D band-contour shapes accompanying the variation in the contribution rate of the two different exciton coupling mechanisms, that is, “side-to-side” (SS) and “tail-to-head” (TH). Numerical reproduction of the temperature effect in the spectra of deuterium-bonded: (a) 2-furanacetic acid crystal (b) 2-furanacrylic acid crystal.The relative contribution ratio of the SS and TH mechanism in the 𝜈_O−D band generation is, for 2-furanacetic acid crystal: 0.95 : 0.05 at 293 K and 0.95 : 0.05 at 77 K and for 2-furanacrylic acid crystal: 0.65 : 0.35 at 293 K and 0.40 : 0.60 at 77 K. The experimental spectra are shown in inset.

(a)

(b)