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Molecular structure, spectroscopic and DFT computational studies on 3,9-diazatetraasteranes

Runzhi Sun, Yeming Wang, Changwei Ge, Shijie Wang, Xiuqing Song, and Hong Yan

Faculty of Environment and Life, Beijing University of Technology, Beijing, People’s Republic of China



Received: 13 June 2022  Accepted: 22 December 2022


The molecular structure was of great significance on the unique physical and chemical properties that closely related to pharmacological applications, especially the cage-like hydrocarbons. The 3,9-diazatetraasterane derivatives were cage-like hydrocarbons and had been extensively studied because of the HIV-1 inhibitor activity and anti-tumor activity. C2-3,9-Diazatetraasterane was a self-dimer of 1,4-dihydropyridines, and non-C2-3,9-diazatetraasterane was the cross-dimer of different 1,4-dihydropyridines. In order to discuss the spatial effects on the NMR of the two types of 3,9-diazatetraasteranes, the 1D-NMR and 2D-NMR analysis were conducted in detail by the shifts and assignments of signals. The single-crystal X-ray diffraction (XRD) further elucidated the effects of non-C2-symmetry on the geometry of the central cage of 3,9-diazatetraasterane. Frontier molecular orbitals (FMOs), electrostatic potential (ESP) and excited state geometry analysis were carried out to gain insights into the molecular characteristics of cage-like structures.

Keywords: 3,9-Diazatetraasteranes; Dimerization; NMR analysis; X-ray diffraction analysis; DFT study

Full paper is available at

DOI: 10.1007/s11696-022-02645-8


Chemical Papers 77 (5) 2557–2569 (2023)

Sunday, May 19, 2024

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