화학공학소재연구정보센터
Macromolecules, Vol.37, No.3, 1009-1015, 2004
Structures and properties of polyphosphinoborane: an oligomeric theoretical study
We have investigated the structures and properties of polyphosphinoborane oligomers by using ab initio computational tools, including electron correlation effects. The key data evaluated include geometries, conformations, rotational profiles, infrared spectra, vertical excitation energies, atomic charges, and dipole moments which can significantly depend on the conformation adopted by polyphosphinoborane.