Chemical Physics Letters, Vol.667, 87-90, 2017
Structural flexibility of DABCO. Ab initio and DFT benchmark study
The energy and structural parameters of 1,4-diazabicyclo[2.2.2] octane (DABCO) obtained by various DFT methods are examined versus ab initio and experimental data. The features of twisting potentials of DABCO and closely-related species (1-azabicyclo[2.2.2] octane and bicyclo[2.2.2] octane) are discussed in light of computational schemes applied. (C) 2016 Elsevier B.V. All rights reserved.