Citation

Shengtong Sun, Hui Tang*, and Peiyi Wu*. Tracing Dynamic Self-Disassociation Behavior of Pyrrole with Novel T-Shaped Hydrogen Bonding. Phys. Chem. Chem. Phys. 2009, 11, 7611-7618.

Abstract

Near infrared spectroscopy (NIR) and two-dimensional correlation spectroscopy (2Dcos) were employed to study the dynamic self-disassociation behavior of hydrogen bonds in neat liquid pyrrole during heating. Two regions (7000–6430 cm−1 for NH-related vibrational overtones and 6200–6100 cm−1 for CH-related vibrational overtones and combination modes) are the focus of this paper, whose integral absorption temperature dependence exhibited a continuous convex variation. Two-dimensional correlation analysis has discerned the sequence of change of different aggregated species of pyrrole. Additionally, we carefully investigated the band shift phenomenon of N–H⋯π hydrogen bonding in pyrrole dimers, and assigned this band shift as the result of the transformation of pyrrole dimers from T-shaped geometry to antiparallel geometry.