Effect of confinement on structure, energy and vibrational spectra of (HF) , n = 1–4
Sign Up to like & getrecommendations! Published in 2019 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2019.136670
Abstract: Abstract Interaction energy, enthalpy and Gibbs free energy for (HF)n@C60, n = 1–4 were calculated using the density functional theoretic method (DFT(MN15)/aug-cc-pVTZ//aug-cc-pVDZ). The interaction energy was found to be −14.9 kcal/mol for HF@C60 and −5.1 kcal/mol for (HF)2@C60. The… read more here.
Keywords: confinement structure; structure energy; energy vibrational; structure ... See more keywords
Effect of electronic structure of energy transfer in bimetallic Ru(II)/Os(II) complexes.
Sign Up to like & getrecommendations! Published in 2023 at "Dalton transactions"
DOI: 10.1039/d2dt03709b
Abstract: Novel monometallic (μ-LL')Ru, Ru(μ-LL'), homobimetallic Ru(μ-LL')Ru, and heterodimetallic Ru(μ-LL')Os and Os(μ-LL')Ru complexes based on two asymmetrical ligands LL' (where LL' = L1L1', L2L2') have been synthesized and characterized. Spectroscopic analysis indicates that all complexes exhibit… read more here.
Keywords: transfer bimetallic; electronic structure; effect electronic; dinuclear complexes ... See more keywords
Structure and energy optimization of the phenol and acetone separation process using reaction mixture components as entrainers
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DOI: 10.1134/s0965544117020220
Abstract: Based on the analysis of a phenol and acetone recovery flowsheet and phase equilibria of reactionmixture components, isopropylbenzene has been proposed for use as an entrainer, which is feedstock for the manufacture of the aforementioned… read more here.
Keywords: optimization phenol; energy optimization; structure energy; structure ... See more keywords