Sublimation Properties of α,ω-Diamines Revisited from First-Principles Calculations.

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ID: 103085
2020
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Ranked #14 of 22 articles by views in Chemphyschem : a European journal of chemical physics and physical chemistry

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Abstract
Sublimation enthalpies of alkane-α,ω-diamines exhibit an odd-even pattern within their homologous series. First-principles calculations coupled with the quasi-harmonic approximation for crystals and with the conformation mixing model for the ideal gas are used to explain this phenomenon from the theoretical point of view. Crystals of the odd and even alkane-α,ω-diamines distinctly differ in their packing motifs. However, first-principles calculations indicate that it is a delicate interplay of the cohesive forces, phonons, molecular vibrations and conformational equilibrium which governs the odd-even pattern of the sublimation enthalpies within the homologous series. High molecular flexibility of the alkane-α,ω-diamines predetermines higher sensitivity of the computational model to the quality of the optimized geometries and relative conformational energies. Performance of high-throughput computational methods, such as the density functional tight binding (DFTB, GFN2-xTB) and the explicitly correlated dispersion-corrected Møller - Plesset perturbative method (MP2C-F12), are benchmarked against the consistent state-of-the-art calculations of conformational energies and interaction energies, respectively.
Reference Key
cervinka2020sublimationchemphyschem Use this key to autocite in the manuscript while using SciMatic Manuscript Manager or Thesis Manager
Authors Cervinka, Ctirad;Štejfa, Vojtěch;
Journal Chemphyschem : a European journal of chemical physics and physical chemistry
Year 2020
DOI
10.1002/cphc.202000108
URL
Keywords
thermodynamics ab initio calculations diamines molecular crystals sublimation

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