What question did this study set out to answer?

The study aims to investigate intermolecular interactions in linear alkane dimers and determine their interaction energies.

May 7, 2026Open Access

Intermolecular Interactions of Linear Alkane ( N ≤ 18) Dimers: A High Accuracy Theoretical Study

Puntos clave

The study aims to investigate intermolecular interactions in linear alkane dimers and determine their interaction energies.
High-accuracy DLPNO–CCSD(T1)/CBS(aug2/3)//M05-2X-D3/6-31G** calculations conducted.
Relative errors of interaction energies compared to benchmarks are below 5%.
Thermodynamic analysis conducted at 100 K to explore spontaneous dimerization.
Interaction energy varied from −2.2 kJ/mol (n = 1) to −62.6 kJ/mol (n = 18).
Interaction energy increases linearly with chain length, as given by the equation ΔE(n) = −3.6n + 2.2 kJ/mol.
Spontaneous dimerization occurs for n ≥ 8 at 100 K.

Resumen

This work systematically investigates the intermolecular interactions in n-alkane (CnH2n+2, n = 1–18) dimers through high-accuracy DLPNO–CCSD(T1)/CBS(aug2/3)//M05-2X-D3/6-31G** calculations. The relative errors of interaction energies are below 5% with respect to CCSD(T)/CBS(aug-cc-2/3)//M05-2X-D3/6-31G** benchmarks. The BSSE-corrected results are reported from −2.2 kJ/mol (n = 1) to −62.6 kJ/mol (n = 18). The interaction energy (ΔE) increases linearly with chain length (n), as quantified by the equation ΔE(n) = −3.6n + 2.2 kJ/mol, providing a more accurate quantitative description compared to the previous MP2/CBS research. Moreover, thermodynamic analysis reveals that spontaneous dimerization starts from n ≥ 8 at 100 K. These findings provide a high-accuracy benchmark for noncovalent interactions in n-alkane dimers, deepening the understanding of van der Waals interaction strength, and providing valuable insights for molecular design.

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