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Volumn 41, Issue 25, 2002, Pages 6656-6661

Does back-bonding involve bonding orbitals in boryl complexes? A theoretical DFT study

Author keywords

[No Author keywords available]

Indexed keywords

BORON DERIVATIVE;

EID: 0037121890     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic020066q     Document Type: Article
Times cited : (25)

References (37)
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    • note
    • As pointed out by a revewier, steric effects may play a role in the energetical ordering of the various mer conformers. Test calculations we made on model systems indicate that such steric effects may play a noticeable role only in the A conformation: in this structure steric effects have been estimated to about 10 kcal/mol with respect to the most stable conformers. However, steric effects play a minor role within the other conformations.
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    • We did not find a minimum close to the I structure in the unsubstituted case. All attempts we made led to the G structure.
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    • note
    • s symmetry.


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