Analysis reveals the molecular structure of 6-(4-chlorophenyl)-1,5-diazabicyclo[3.1.0]hexane in gas-phase, suggesting differences between solid and gas phase.
Abstract The equilibrium molecular structure of 6-(4-chlorophenyl)-1,5-diazabicyclo[3.1.0]hexane (Cl-DABH) has been determined in gas-phase based on the data of electron diffraction (GED) method with the use of quantum chemical calculations up to the MP2/cc-pVTZ level of theory. A comparison is made for the main parameters of the molecule in the solid and gas phases. The change caused by the transition from one phase to another is shown.
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Belyakov et al. (2025) studied this question.
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