Related Experiment Video
Updated: Nov 8, 2025

Probing the Structure and Dynamics of Interfacial Water with Scanning Tunneling Microscopy and Spectroscopy
Published on: May 27, 2018
Characterization of Large-Amplitude Motions and Hydrogen Bonding Interactions in the Thiophene-Water Complex by
Weslley G D P Silva1, Jennifer van Wijngaarden1
1Department of Chemistry, University of Manitoba, Winnipeg, Manitoba R3T 2N2, Canada.
Abstract:
The rotational fingerprint of the thiophene-water complex was investigated for the first time using Fourier transform microwave spectroscopy (7-20 GHz) aided by quantum mechanical calculations. Transitions for a single species were observed, and the rotational constants for the parent and 18O isotopomers are consistent with a geometry that is highly averaged over a barrierless large-amplitude motion of water that interconverts two equivalent forms corresponding to the global minimum (B2PLYP-D3(BJ)/def2-TZVP). In this effective geometry, the water lies above the thiophene ring close to its σv plane of symmetry. The observed transitions are split by a second water-centered tunneling motion that exchanges its two protons by internal rotation about its C2 axis with a calculated barrier of ∼2.7 kJ mol-1 (B2PLYP-D3(BJ)/def2-TZVP). Based on quantum theory of atoms in molecules, noncovalent interaction, and symmetry-adapted perturbation theory analyses, the observed geometry enables two intermolecular interactions (O-H···π and O-H···S) whose electrostatic and dispersive contributions favor formation of the thiophene-water complex.
More Related Videos
08:48High-Resolution Neutron Spectroscopy to Study Picosecond-Nanosecond Dynamics of Proteins and Hydration Water
Published on: April 28, 2022
10:52Line Shape Analysis of Dynamic NMR Spectra for Characterizing Coordination Sphere Rearrangements at a Chiral Rhenium Polyhydride Complex
Published on: July 27, 2022
Related Concept Videos
IR Spectrum Peak Broadening: Hydrogen Bonding
However, the extent of hydrogen bonding influences the observed stretching frequency and band broadening. Intermolecular or intramolecular...
¹H NMR of Conformationally Flexible Molecules: Temporal Resolution
¹H NMR of Conformationally Flexible Molecules: Variable-Temperature NMR
IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration
According to Hooke's law, the vibrational frequency is directly proportional to...
Spin–Spin Coupling Constant: Overview
Qualitatively, any spin plus-half nucleus polarizes the spins of its electrons to the minus-half state. Consequently, the paired electron in the hydrogen–carbon bond must...
IR Spectroscopy: Molecular Vibration Overview
Stretching vibrations are vibrational motions that occur along the bond line, changing the bond length or distance between two bonded atoms. They are further distinguished as symmetric or asymmetric. In symmetric stretching, the...