A Quantum Mechanics Study on the Palovarotene

In this work using density functional theory calculations, the electronic properties of the Palovarotenemolecule as a medication for the treatment of fibrodysplasia ossification progressive have been investigated.The optimized geometrical parameters bond lengths and bond angles, vibrational frequencies and infraredintensities of the molecule have been calculated by using the DFT/B۳LYP method applying the ۶-۳۱۱+G basisset. Normal vibrational modes were investigated theoretically and theoretical IR spectrum were also reported.The dipole moments, electronic energy and HOMO-LUMO gap have also been presented and analyzed

کلیدواژه ها:

Palovaroten ، DFT ، HOMO and LUMO ، Thermodynamic parameters ، Dipole moments