Title: Quantum-Chemical Investigations on the Structure and Stability of Mixed Trimers Containing HC3N in Combination with H2C2 and/or HCN Analyzed by QTAIM, NBO and SAPT Methods
Authors: Andrea Pietropolli Charmet, Paolo Stoppa, Alessandra De Lorenzi, Patrizia Canton
DOI: 10.3390/sym17010140
Date: 2025-01-18
Working Group: WG1, WG5
Grant Period: GP2
Grant Period Goal (number): GAPG-7
Covered deliverables from the MoU (number): 1.3.2
Countries involved: Italy
Number of female/young/ITC coauthors: 2/0/0
Is the publication open access?: Yes
Is the publication co-lead by a YRI?: No
Abstract: The present work deals with the computational study of HC3N··HCN··H2C2-, (HC3N)2··H2C2-, and HC3N··(H2C2)2-mixed trimers. The different equilibrium structures
of the different low-lying minima on the corresponding potential energy surface (PES) were accurately determined, and the relative stabilities were computed by extrapolation
procedures to the complete basis set limit. For each mixed trimer, the non-covalent interactions ruling the structure of the most stable isomer were analyzed using the QTAIM (Quantum Theory of Atoms in Molecules) approach. Additional insights into these interactions were provided by the Natural Bond Orbital (NBO) and Symmetry-Adapted
Perturbation Theory (SAPT) methods. These results can be used to assist further theoretical investigations and experimental studies on the formation of larger molecules potentially relevant in astrochemistry.
