Ab initio studies on the structure of silyl isocyanate in the gas phase, in solution, and in the crystalline state

Journal of Physical Chemistry

Volumn 100, Issue 23, 1996, Pages 9619-9623

  Roa, Guillermo ^a   Ugalde, Jesus M ^a   Cossío, Fernando P ^a  

^a UNIVERSITY OF THE BASQUE COUNTRY UPV EHU   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE;

AB INITIO CALCULATIONS; CRYSTALLINE STATE; DENSITY FUNCTIONAL CALCULATIONS; DIMERS; LEWIS ACIDS; MOLECULAR ORBITALS; SILYL ISOCYANATES; TRIMERS;

ORGANIC COMPOUNDS;

EID: 0030572254     PISSN: 00223654     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9530764     Document Type: Article

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52. The geometry of this silyl isocyanate unit is that reported on the crystal structure. In the energy calculations, dissociation energies have been estimated as De(dimer) = E(4) - E(1 - optimized) - E(1 - frozen) and De(trimer) = E(5) - E(1 - optimized) - 2E(1 - frozen).