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<p>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. Boat conformation is proven to be dominant in the gas phase.</p>

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Molecular structure of gaseous 6-(4-chlorophenyl)-1,5-diazabicyclo[3.1.0]hexane studied by electron diffraction and quantum-chemical calculations

  • 期刊论文

  • 发表日期：

    2025年11月15日

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  • Alexander V. Belyakov,
  • Vladimir V. Kuznetsov,
  • Nadezhda S. Kormil’tsyna,
  • Anatoly N. Rykov,
  • Andrey S. Dmitrenok,
  • Konstantin L. Tokarev,
  • Igor F. Shishkov

摘要

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. Boat conformation is proven to be dominant in the gas phase.