An ab initio and MNDO-d SCF-MO computational study of the extrusion reactions of R2I-F iodine(III) via dimeric, trimeric and tetrameric transition states

Journal of the Chemical Society. Perkin Transactions 2

Volumn , Issue 10, 2000, Pages 2158-2161

  Martín Santamaría, Sonsoles ^a   Carroll, Michael A ^a   Pike, Victor W ^a   Rzepa, Henry S ^a   Widdowson, David A ^a  

^a IMPERIAL COLLEGE LONDON   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATIONAL METHODS; CRYSTAL STRUCTURE; DIMERS; ELECTRON TRANSITIONS; ENTHALPY; ENTROPY; EXTRUSION; FLUORINE; FREE ENERGY; MOLECULAR STRUCTURE; MONOMERS; REACTION KINETICS;

EXTRUSION REACTION; REACTANT; SOFTWARE PACKAGE GAUSSIAN; TETRAMERS; TRANSITION STATE; TRIMERS;

IODINE COMPOUNDS;

EID: 0034309251     PISSN: 03009580     EISSN: None     Source Type: Journal    
DOI: 10.1039/b000429o     Document Type: Article

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