Investigation of the structure, bonding, vibrational frequencies and stability by ab initio calculations of H 3BPH 3, H 3BPHF 2, and H 3BPF 3

Abstract

Utilizing ab initio calculations with various basis sets with electron correlation, the structural parameters, vibrational frequencies, and nature of the bonding and stability of the phosphine-borane complexes H 3BPH 3, H 3BPHF 2 and H 3BPF 3 have been ascertained. When appropriate, the theoretical results have been compared with the experimental values. At the MP2/ 6-311++G ∗∗ level, the calculated B-P distance is nearly 0.020 Å too long and the P-F distance 0.025 Å too long for both fluorine-containing molecules. Similarly, for the simple PF 3 molecule, the calculated P-F distance is too long by 0.024 Å with this basis set at the given level of calculation.