DFT study of structural, vibrational and electronic properties of Triheptanoin drug

In the present work using density functional theory (DFT) calculations, the electronic properties of theTriheptanoin molecule have been investigated. The optimized geometrical parameters bond length and bondangle, vibrational frequencies and infrared intensities of the molecule have been calculated by using DFT/B۳LYPmethod applying the standard ۶-۳۱۱+G** basis set.

کلیدواژه ها:

DFT ، HOMO-LUMO gap ، Triheptanoin