The lewis acidity of boron trihalides revisited

Journal of the Argentine Chemical Society

Volumn 97, Issue 1, 2009, Pages 119-126

  Franca, Carlos A ^a   Diez, Reinaldo Pis ^a  

^a FACULTAD DE CIENCIAS EXACTAS   (Argentina)

Author keywords

Adducts; Boron trihalides; Density functional theory; Lewis acidity

Indexed keywords

EID: 79959615403     PISSN: None     EISSN: 03650375     Source Type: Journal    
DOI: None     Document Type: Article

References (26)

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25. The B-X pπ overlap per halogen atom is 1.28, 1.56, 1.44 and 1.39 for BF3, BCl3, BBr3 and BI3, respectively. It should be noted that the triple-ζ basis sets used in the present work involves the calculation of nine overlap integrals between contracted functions for every B-X pair. Thus, the overall overlap could be greater than the unity
26. Atomic charges calculated with more sophisticated algorithms, such as Natural Bond Orbitals, lead to the same qualitative conclusions