Abstract
The structures and properties of asymmetric heterocycles (HBrBN3) n (n = 1-4) are systematically studied at the B3LYP/6-31G* level. The molecules (HBrBN3) n (n = 2-4) have the core structures of a 2n-membered ring with alternating boron and α-nitrogen atoms. The relationships between geometrical parameters and oligomerization degree n are discussed. The calculated IR spectra have four main characteristic regions. Trends in thermodynamic properties with temperature and oligomerization degree n are discussed. Thermodynamic analysis of the gas-phase oligomerizations shows that formation of the most stable heterocycles (HBrBN3) n (n = 2-4) is enthalpy driven in the range of 200-800 K.
Published Version
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