Structures and properties of nitrogen derivatives of tetrahedrane

High level of ab initio and density functional theory methods were used to generate structural and energetic properties for two-dimensional (planar) a nd three-dimensional C4-nNnH4-n where n is 0,2, and 3, Their stabilities we re estimated by computing the enthalpy of formation, and the enthalpy of th e possible cycloaddition reaction for their preparation. It was determined that both planar and three-dimensional isomers are highly energetic materia ls that should easily decompose at thigh pressure through the formation of gaseous, two-heavy-atom molecules. These compounds should be difficult to p repare and the computed IR spectra were offered as guidance for their detec tion in reaction mixture at low temperature matrix preparation. (C) 2001 El sevier Science B.V. All rights reserved.