Synthesis and physical properties of new 1,6-diazabicyclo[4.1.0]heptanes: quantum-chemistry calculations and crystal structures simulations

Synthesis and physical properties of new 1,6-diazabicyclo[4.1.0]heptanes: quantum-chemistry calculations and crystal structures simulations Full article

Journal

Chemical Physics
ISSN: 0301-0104

Output data

Year: 2024, Volume: 579, Article number : 112187, Pages count : DOI: 10.1016/j.chemphys.2024.112187

Authors

Kuznetsov V.V. ¹ , Khakimov D.V. ¹ , Samigullina A.I. ¹ , Dmitrenok A.S. ¹

Affiliations

1	N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, 47 Leninsky Prosp., 119991 Moscow, Russia

Nine new 1,6-diazabicyclo[4.1.0]heptanes with alkyl substituents in position 7 were synthesized for the first time. The compounds were characterized by NMR and mass spectrometry, their densities were measured, and X-ray diffraction data were obtained for compounds 8, 12 and 13. The structure of conformers for 1,6-diazabicyclo[4.1.0]heptanes was studied using quantum chemistry methods. Crystal packings for 25 different compounds of the class 1,6-diazabicyclo[4.1.0]heptanes and 1,5-diazabicyclo[3.1.0]hexanes were modeled based on the Atom-Atom potential method. The enthalpies of formation and combustion of 1,6-diazabicyclo[4.1.0]heptanes and 1,5-diazabicyclo[3.1.0]hexanes are estimated and compared with their naphthenic analogs.

Kuznetsov V.V. , Khakimov D.V. , Samigullina A.I. , Dmitrenok A.S.
Synthesis and physical properties of new 1,6-diazabicyclo[4.1.0]heptanes: quantum-chemistry calculations and crystal structures simulations
Chemical Physics. 2024. V.579. 112187 . DOI: 10.1016/j.chemphys.2024.112187 WOS Scopus OpenAlex

Web of science:	WOS:001156451000001
Scopus:	2-s2.0-85182558553
OpenAlex:	W4390685993

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