THE MOLECULAR DESIGNS AND PROPERTIES OF ASYMMETRIC HETEROCYCLES (HBrBN3)n (n = 1-4)
Q.Y. Xia1,2, D.X. Ma2, D.J. Li2, B.H. Li2, X.Q. Wang2, G.F. Ji1
1Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang, P. R. China
2Linyi University, Linyi, P. R. China
Keywords: asymmetric clusters, density functional theory (DFT), structures, IR spectra, stabilities
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 a-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.
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