Related Experiment Video
Updated: Jul 11, 2025

From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding
Published on: March 24, 2018
Rotational spectra and semi-experimental structures of furonitrile and its water cluster
Mattia Melosso1, Silvia Alessandrini1, Lorenzo Spada2
1Dipartimento di Chimica "Giacomo Ciamician", Università di Bologna, Via F. Selmi 2, 40126 Bologna, Italy. mattia.melosso2@unibo.it.
Abstract:
Rotational spectroscopy represents an invaluable tool for several applications: from the identification of new molecules in interstellar objects to the characterization of van der Waals complexes, but also for the determination of very accurate molecular structures and for conformational analyses. In this work, we used high-resolution rotational spectroscopic techniques in combination with high-level quantum-chemical calculations to address all these aspects for two isomers of cyanofuran, namely 2-furonitrile and 3-furonitrile. In particular, we have recorded and analyzed the rotational spectra of both of them from 6 to 320 GHz; rotational transitions belonging to several singly-substituted isotopologues have been identified as well. The rotational constants derived in this way have been used in conjunction with computed rotation-vibration interaction constants in order to derive a semi-experimental equilibrium structure for both isomers. Moreover, we observed the rotational spectra of four different intermolecular adducts formed by furonitrile and water, whose identification has been supported by a conformational analysis and a theoretical spectroscopic characterization. A semi-experimental determination of the intermolecular parameters has been achieved for all of them and the results have been compared with those obtained for the analogous system formed by benzonitrile and water.
More Related Videos
Related Concept Videos
UV–Vis Spectroscopy: Woodward–Fieser Rules
¹H NMR of Conformationally Flexible Molecules: Temporal Resolution
IR Spectrum Peak Splitting: Symmetric vs Asymmetric Vibrations
IR and UV–Vis Spectroscopy of Aldehydes and Ketones
¹H NMR of Conformationally Flexible Molecules: Variable-Temperature NMR
IR Frequency Region: Fingerprint Region

