Relationship between unbranched alkane dimer interaction energies using different theoretical methods and correlations with thermodynamic properties

Autor:	Humberto Soscún, Olga Castellano, Alexander Peraza, Fernando Ruette, Laura Rojas
Rok vydání:	2015
Předmět:	Alkane chemistry.chemical_classification chemistry.chemical_compound chemistry Basis (linear algebra) Dimer Vaporization Theoretical methods General Physics and Astronomy Physical chemistry Physical and Theoretical Chemistry Dispersion (chemistry)
Zdroj:	Chemical Physics Letters. 625:20-25
ISSN:	0009-2614
DOI:	10.1016/j.cplett.2015.02.013
Popis:	Interaction energies ( E int ) were evaluated for n -alkanes dimers (C1–C10) using DFT-D, different functionals, and several basis sets. In addition, calculations were also carried out with DFTB-LD and MM3 and OPLS-AA force fields. Results show linear correlations of E int with respect to those obtained from literature at high levels of theory (MP2 and CCSD(T)). Relationships between E int and experimental heats of vaporization (Δ H v ) and critical temperatures ( T c ) were obtained with MP2, DFT-D, MM and DFTB-LD. This leads to good extrapolations for hairpin-hexadecane using MM3 and DFTB-LD for Δ H v and T c , respectively. Dispersion in DFT is discussed.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::04671257eab4de54d7e5018f1237169f https://doi.org/10.1016/j.cplett.2015.02.013 Zobrazit plný text záznamu Full Text from ScienceDirect