engleski

X-ray structural analyses and DFT study of 7-thianorbornenes: 4-aza-4-phenyl-10-thiatricyclo[5.2.1.0.2, 6]deca-8-ene-3, 5-dione and 4-aza-l, 4, 7-trimethyl-10-thiatricyclo[5.2.1.0.2, 6]deca-8-ene-3, 5- dione

X-ray structures of Diels-Alder adducts of thiophene with N-methylmaleimide and 2, 5-dimethylthiophene with N-phenylmaleimide were determined and compared to literature data. In addition, quantum chemical calculations at various levels of theory were used to study their molecular and electronic structure. A comparison with experimental results showed that MP2/6-31G*, HF/6-311+G** and PBE1PBE/6-31G* methods give the most accurate structures.

7-thianorbornenes; high pressure reactions; quantum chemical calculations; X-ray analysis

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