Theoretical studies on the proton-transfer reactions in propylene and pentadiene derivatives

Sun, Hang; Li, Haoran

doi:10.1007/s11224-014-0521-4

Cited by 1 publication

(1 citation statement)

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“…Sun and Li [140] used DFT to investigate intramolecular proton-transfer reactions in propylene derivatives (X-CH = Y, X = CH 2 , NH, O; Y = CH 2 , NH, O, S, Se) and pentadiene derivatives (X-CH = CH-CH = Y, X = CH 2 , NH, O; Y = CH 2 , NH, O, S, Se). The calculations revealed that all proton-transfer reactions were exothermic except for those involving propylene derivatives with X = O and Y = S and Se, and for those involving pentadiene derivatives with X = O and Y = S. For a given X and Y, how constant is the difference of the enthalpies of formation of X-CH = CH-CH = Y and X-CH = Y?…”

Section: Issuementioning

confidence: 99%

Interplay of thermochemistry and Structural Chemistry, the journal (Volume 26, 2015, Issues 1–2) and the discipline

2016

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The contents of issues 1 and 2 of Structural Chemistry from the calendar year 2015 are summarized in the present review. A brief thermochemical commentary and possible guidelines for future research are added to the summary of each paper. Abbreviations AdNDP Adaptive natural density partitioning AIM Atoms in molecules BNNT Boron nitride nanotube CBS Complete basis set DFT Density functional theory HF Hartree-Fock GIAO Gauge-independent atomic orbital HOMO Highest occupied molecular orbital LMO-EDA Localized molecular orbital energy decomposition analysis LUMO Lowest unoccupied molecular orbital MD Molecular dynamics MP2 Second-order Møller-Plesset perturbation NBO Natural bond orbital NMR Nuclear magnetic resonance NT Nanotube ONIOM Our own N-layered integrated molecular orbital and molecular mechanics PCM Polarized continuum model QM/MM Quantum mechanics molecular mechanics QSAR Quantitative structure activity relationship QTAIM Quantum theory of atoms in molecules SAC-CI Symmetry-adapted cluster configuration interaction SAPT Symmetry-adapted perturbation theory SW Stone-Wales TD Time-dependent

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Section: Issuementioning

confidence: 99%