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A density functional theory analysis of the gas and solution phase isomerization reactions of MCN, (M = H, Li, Na) systems
Uppsala University.
Uppsala University.
Uppsala University.
Uppsala University.
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1998 (English)In: THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE, ISSN 0166-1280, Vol. 426, 277-288 p.Article in journal (Other scientific) Published
Abstract [en]

Semiempirical Amsterdam Density Functional (ADF) and ab-initio (B3LYP) density functional theory (DFT) calculations are used to analyze the isomerization reaction MCN double left right arrow MNC, for M = H, Li and Na systems. A molecular similarity parame

Place, publisher, year, edition, pages
ELSEVIER SCIENCE BV , 1998. Vol. 426, 277-288 p.
Keyword [en]
isomerization reactions; density functional analysis of isomerization reactions; molecular similarity in isomerization reactions; solvent effects in isomerization reactions; INHOMOGENEOUS ELECTRON-GAS; CORRELATION-ENERGY; ACTIVATION HARDNESS; AB-INITIO; E
Identifiers
URN: urn:nbn:se:uu:diva-71520OAI: oai:DiVA.org:uu-71520DiVA: diva2:99431
Note
Addresses: Safont VS, Univ Jaume I, Dept Ciencies Expt, Box 242, E-12080 Castello, Spain. Univ Jaume I, Dept Ciencies Expt, E-12080 Castello, Spain. Univ Uppsala, Dept Phys Chem, S-75121 Uppsala, Sweden.Available from: 2008-10-17 Created: 2008-10-17 Last updated: 2011-01-14

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