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3830437 
Journal Article 
Conformational analysis of 5,5-dinitro-1,3-dioxane 
Khaibullina, GS; Bochkor, SA; Kuznetsov, VV 
2014 
1 
Russian Journal of Organic Chemistry
ISSN: 1070-4280
EISSN: 1608-3393 
50 
5 
725-728 
WOS:000337756300017 
Study of conformational transformations of 5,5-dinitro-1,3-dioxane by the method HF/6-31G(d), and also hybrid DFT PBE/3z and RI-MP2/lambda 2 indicated the only inversion route chair-chair through an intermediate minimum corresponding to the 2,5-twist-form. The potential barrier to this process was estimated and also the features of the intramolecular rotation of the axial and equatorial nitro groups in the chair conformer were investigated.