Synthesis and Ab Initio Study of Pyrano[۲,۳-d]pyrimidine Derivatives

Tetrahydrobenzo[b]pyran derivatives ۱ were utilized for the synthesis of several new pyrano[۲,۳-d]pyrimidine derivatives ۲. Compound ۲ was obtained in the presence of Ac۲O/H۲SO۴ (as a catalyst) and was confirmed by spectroscopic data such as IR, ۱H NMR and ۱۳C NMR. Ab initio calculation was carried out to study geometric optimization, thermodynamic parameters, aromaticity and dynamic process of conformational analysis for compound ۲.

کلیدواژه ها:

Pyrano[۲ ، ۳-d]pyrimidine derivatives ، Ab initio calculation ، aromaticity ، Conformational analysis