Enthalpy Differences of the n-Pentane Conformers

József Csontos, Balázs Nagy, László Gyevi-Nagy, Mihály Kállay, Gyula Tasi

Research output: Contribution to journalReview article

5 Citations (Scopus)

Abstract

The energy and enthalpy differences of alkane conformers in various temperature ranges have been the subject for both experimental and theoretical studies over the last few decades. It was shown previously for the conformers of butane [G. Tasi et al., J. Chem. Theory Comput. 2012, 8, 479-486] that quantum chemical results can compete with spectroscopic techniques and results obtained even from the most carefully performed experiments could be biased due to the improper statistical model utilized to evaluate the raw experimental data. In the current study, on one hand, the experimental values and their uncertainties for the enthalpy differences for pentane conformers are re-evaluated using the appropriate statistical model. On the other hand, a coupled-cluster-based focal-point analysis has been performed to calculate energy and enthalpy differences for the conformers of pentane. The model chemistry defined in this study includes contributions up to the perturbative quadruple excitations augmented with further small correction terms beyond the Born-Oppenheimer and nonrelativistic approximations. Benchmark quality energy and enthalpy differences for the pentane conformers are given at temperatures 0 and 298.15 K as well as for the various temperature ranges used in the gas-phase experimental measurements. Furthermore, a slight positive shift for the experimental enthalpy differences is also predicted due to an additional Raman active band belonging to the gauche-gauche conformer.

Original languageEnglish
Pages (from-to)2679-2688
Number of pages10
JournalJournal of chemical theory and computation
Volume12
Issue number6
DOIs
Publication statusPublished - Jun 14 2016

ASJC Scopus subject areas

  • Computer Science Applications
  • Physical and Theoretical Chemistry

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