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Volume 17
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Article

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

by
Andrea Pietropolli Charmet
*,
Paolo Stoppa
,
Alessandra De Lorenzi
and
Patrizia Canton
Department of Molecular Sciences and Nanosystems, Ca’ Foscari University of Venice, Via Torino 155, 30121 Venezia, Italy
*
Author to whom correspondence should be addressed.
Symmetry 2025, 17(1), 140; https://doi.org/10.3390/sym17010140
Submission received: 24 December 2024 / Revised: 10 January 2025 / Accepted: 14 January 2025 / Published: 18 January 2025
(This article belongs to the Special Issue Chemistry: Symmetry/Asymmetry—Feature Papers and Reviews)
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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.
Keywords: DFT calculations; CBS extrapolation; QTAIM; NBO and SAPT analysis; non-covalent interactions; molecular clusters DFT calculations; CBS extrapolation; QTAIM; NBO and SAPT analysis; non-covalent interactions; molecular clusters

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MDPI and ACS Style

Pietropolli Charmet, A.; Stoppa, P.; De Lorenzi, A.; Canton, P. 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. Symmetry 2025, 17, 140. https://doi.org/10.3390/sym17010140

AMA Style

Pietropolli Charmet A, Stoppa P, De Lorenzi A, Canton P. 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. Symmetry. 2025; 17(1):140. https://doi.org/10.3390/sym17010140

Chicago/Turabian Style

Pietropolli Charmet, Andrea, Paolo Stoppa, Alessandra De Lorenzi, and Patrizia Canton. 2025. "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" Symmetry 17, no. 1: 140. https://doi.org/10.3390/sym17010140

APA Style

Pietropolli Charmet, A., Stoppa, P., De Lorenzi, A., & Canton, P. (2025). 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. Symmetry, 17(1), 140. https://doi.org/10.3390/sym17010140

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