1,3,5-trihydroxy-1,3,5-triazin-2,4,6[1H,3H,5H]-trione, also referred to as trihydroxyisocyanuric  acid (THICA), is a stable trimer of the elusive N-hydroxyisocyanate, HONCO.  The dissociation of THICA is believed to proceed by producing three HONCO intermediates, which then further dissociate to yield HNO and CO.  There has been no definitive experimental observation of HONCO as a stable molecule.  We present the results of ab initio calculations on THICA and HONCO, as well as the final products, CO and HNO.  Calculations are performed at the level of Hartree-Fock self-consistent field theory (HF-SCF), M�ller-Plesset second-order perturbation theory (MP2), coupled-cluster theory including singly and doubly excited configurations (CCSD), as well as inclusion of noniterative triple excitations (CCSD(T));  a variety of basis sets were used.  Structural data, vibrational frequencies, and atomic charges are presented; it is hoped that calculated vibrational frequencies for HONCO will aid in its experimental identification.  We have identified a transition state in HONCO, indicating a pathway for dissociation in the ground state.  Ultimately, excited state potential surfaces for both HONCO and THICA will be explored to investigate dissociation pathways in each of these species.

Ab initio study of 1,3,5-trihydroxy-1,3,5-triazin-2,4,6[1H,3H,5H]-trione and its decomposition products

248th National Meeting (2014)

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