Theoretical Studies on N-Bonded Pyrazole Derivatives of Boron.
Abstract
Complete neglect of Differential Overlap (CNDO) calculations on the sequential processes (1) R2BH + Hpz yield R2Bpz + H2; (2) 2 R2Bpz yields R 2 B (Mu-pz)2BR2 (where pz = pyrazolyl = N2C3H3) indicate that for R = H both steps are energetically favorable, particularly the dimerization (2). In addition, the latter also leads to electronic saturation of the boron atom; and the energy of the resultant pyrazabole is independent of the conformation of the molecule. For R = 1/2 CH3N-(CH2)2-NCH3, only step (1) yielding the monomer is exothermic, whereas (2) is greatly dependent on the geometry of the central B2N4 ring (in addition to provoking a considerable charge increase on the boron atom). Another process, i.e., (3) R2Bpz + Hpz yields R2B(Mu-pz)2H, is exothermic in both cases, but for R = H the pyrazabole formation (2) is much more strongly favored. The theoretical data are in good agreement with experimental results. Originator-supplied key words include: Pyrazol-ylboranes, Pyrazaboles, Pyrazole-(pyrazol-1-ylboranes), CNDO calculations.
Document Details
- Document Type
- Technical Report
- Publication Date
- Jan 01, 1985
- Accession Number
- ADA150036
Entities
People
- A. L. Companion
- Fangli Liu
- Kurt S. Niedenzu
Organizations
- University of Kentucky