In this study, the molecular structure, vibrational spectroscopic and electronic properties of Palmitoleic Acid (cis-9-Hexadecenoic acid, C16:1, POA) were investigated using the Gaussian 09 package program at DFT/B3LYP/6-311++G(d,p) level. Since the crystal structure of POA has not been determined yet, the optimized geometric parameters (bond length, bond angles and dihedral angles) were compared with experimental geometric parameters of Oleic acid (OA) which is isomorphous to the POA. The harmonic vibrational frequencies of the POA were calculated and compared with the experimental vibrational frequencies which obtained from the literature. The assignments of the vibrational frequencies were performed by potential energy distribution (PED) analysis by using VEDA 4 program. The calculated structural parameters and vibrational frequencies of POA are in good agreement with the experimental data. The electronic properties of the molecule were defined on the basis of the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO). The high energy gap between HOMO-LUMO energies shows that the molecule has chemical stability and low reactivity. Molecular electrostatic potential (MEP) surface map, mulliken atomic charges and quantum chemical descriptors such as hardness, softness, electronegativity, chemical potential, ionization potential, electron affinity, electrophilic index, dipole moment were calculated to determine interaction sides in the molecule. Besides, the thermodynamic properties such as heat capacity, entropy, and enthalpy of POA at different temperatures were calculated in gas phase. All thermodynamic parameters increased with increasing temperature.
: 22 Mayıs 2020
|APA||Göcen, T , Güven, M . (2020). Palmitoleik Asidin Moleküler Yapısı, Titreşim Spektrumları ve Elektronik Özelliklerinin Teorik Olarak İncelenmesi . Bilecik Şeyh Edebali Üniversitesi Fen Bilimleri Dergisi , 7 (2) , 553-573 . DOI: 10.35193/bseufbd.741065|