One-photon Absorption Characterizations, Dipole Polarizabilities and Second Hyperpolarizabilities of Chlorophyll a and Crocin
Küçük Resim Yok
Tarih
2018
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
SCIENDO
Erişim Hakkı
info:eu-repo/semantics/openAccess
Özet
The dispersion-free dipole polarizability (alpha) 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 (gamma) and dynamic dipole polarizabilities of the title molecules. The examined compounds display gamma 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.
Açıklama
Anahtar Kelimeler
OPA wavelength, B3LYP functional, Ab-initio computation, Third-order optical nonlinearity
Kaynak
OPEN CHEMISTRY
WoS Q Değeri
Q3
Scopus Q Değeri
Q2
Cilt
16
Sayı
1
