Title: Rotational spectra and semi-experimental structures of furonitrile and its water cluster
Authors: Mattia Melosso, Silvia Alessandrini, Lorenzo Spada, Alessio Melli, Xiujuan Wang, Yang Zheng, Chunguo Duan, Jiayi Li, Weiping Du, Qian Gou, Luca Bizzocchi, Luca Dore, Vincenzo Barone, Cristina Puzzarini
DOI: https://doi.org/10.1039/d3cp03984f
Date: 27/10/2023
Working Group: WG5, WG1
Grant Period: 2
Grant Period Goal (number): GAPG-1, GAPG-6, GAPG-7
Covered deliverables from the MoU (number): 5.7.3
Countries involved: Italy, China
Number of female/young/ITC coauthors: 8
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 quantumchemical 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.
