Optical and bowl-to-bowl inversion properties of sumanene substituted on its benzylic positions; a DFT/TD-DFT study

- Sumanene derivatives were investigated using DFT and TD-DFT.
- Derivatives were obtained by substitution of benzylic positions with boron and nitrogen atoms.
- Optical and bowl to bowl inversion barrier properties of obtained derivatives were investigated.
- UV/Vis spectra of investigated derivatives indicate that some might absorb light in visible area.
- Bowl to bowl inversion barrier changed significantly in all cases.