Ab initio calculations on the thermodynamic properties of azaborospiropentanes.
Following our recent studies of the thermodynamic properties of azaspiropentane and borospiropentane, in consideration of their usefulness as new potential high energy materials, we follow up with ab initio calculations on the thermodynamic properties of azaborospiropentanes. Properties reported in this study include optimized structural parameters, vibrational frequencies, enthalpies of formation, specific enthalpies of combustion, proton affinities, and hydride affinities. Our results indicate that azatriborospiropentane gives off most energy when combusted, as evidenced by its specific enthalpy of combustion of about -52 kJ per gram.
Richard
Ryan M
RM
Department of Chemistry, Cleveland State University, 2121 Euclid Avenue, Cleveland, OH 44115, USA.
Ball
David W
DW
D001895:Boron / Q000737:chemistry*; D002625:Chemistry, Organic; D008958:Models, Molecular; D015394:Molecular Structure; D009584:Nitrogen / Q000737:chemistry*; D055601:Organic Chemistry Phenomena; D011522:Protons; D013141:Spiro Compounds / Q000737:chemistry*; D013237:Stereoisomerism; D013329:Structure-Activity Relationship; D013696:Temperature; D013816:Thermodynamics; D014732:Vibration
D011522:Protons; D013141:Spiro Compounds; D009584:Nitrogen; D001895:Boron