Synthesis, spectroscopic NMR and theoretical (HF and DFT) investigation of 3,5,5,9-tetramethyl-2-nitro-6,7,8,9-tetrahydro-5H-benzocycloheptene and 2,5,9,9-tetramethyl-1,3-dinitro-6,7,8,9-tetrahydro-5H-benzocycloheptene
Authors: N. Ourhriss, A. Zeroual, C. A. Gadhi, A. Benharref, A. Abourriche, A. Bennamara, A. ElHajbi
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3,5,5,9-tetramethyl-2-nitro-6,7,8,9-tetrahydro-5H-benzocycloheptene and 2,5,9,9-tetramethyl-1,3-dinitro-6,7,8,9-tetrahydro-5H-benzocycloheptene has been synthesized using nitration reaction of ar-himachalene. Also, optimized geometry of the title compound are evaluated using HF and DFT/B3LYP with 6-31(d) basis set 6-31G(d) methods. Moreover, the 13C NMR chemical shift values of the molecule (2,5,9,9-tetramethyl-1,3-dinitro-6,7,8,9-tetrahydro-5H-benzocycloheptene) are calculated using HF and DFT/B3LYP/6-31G(d) and compared with experimental results. The global of the reactivity indices and Parr functions of the reagents were calculated by HF and DFT to identify the actives regions of these molecules, we found that these reactions are regiospecific.