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Free keywords:
ab initio calculations;
biradicaloids;
bonding;
heterocycles;
main group elements
Abstract:
The biradicaloid character of the ground-state structures of N2P2 rings is studied by using the high-level ab initio multiconfigurational CASPT2/CASSCF method. In order to obtain accurate descriptors, we combine two criteria: 1) singlet–triplet energy gaps and 2) relative values of the occupation numbers for bonding and antibonding orbitals associated with the radical sites. The singlet–triplet energy gaps, the occupation numbers of antibonding-like orbitals, and the weights of the main configuration state functions (CSFs) of the ground-state wavefunctions, that is, Ψ(1A1), are used to derive the biradicaloid character that ranges from 10–15 %.
