Makale detayı · 2018
One-photon Absorption Characterizations, Dipole Polarizabilities and Second Hyperpolarizabilities of Chlorophyll a and Crocin
- Yıl
- 2018
- ISSN
2391-5420- Tür
- article
Veri kaynağı ayrımı
- YÖKSİS YÖKSİS makale kaydı
- OpenAlex OpenAlex zenginleştirmesi (özet, atıf, konular)
Özet
İngilizce (OpenAlex)
Abstract The dispersion-free dipole polarizability (α) computations for chlorophyll a (1) and crocin (2) have been achieved by density functional theory (DFT) at B3LYP/ 6-31G(d) level. The measured one-photon absorption (OPA) wavelengths are quite consistence with the theoretically obtained values. Ab-initio quantum chemical calculations (time-dependent Hartree-Fock (TDHF)) have been implemented to reveal the static second hyperpolarizabilities (γ) and dynamic dipole polarizabilities of the title molecules. The examined compounds display γ with non-zero values, introducing their third-order nonlinear optical (NLO) phenomena. The first and second frontier molecular orbitals of the investigated molecules have been also derived from DFT.
Konular
- Nonlinear Optical Materials Research
- Molecular spectroscopy and chirality
- Nonlinear Optical Materials Studies
Birincil konu Nonlinear Optical Materials Research