THE INVESTIGATION OF SECOND-ORDER NONLINEAR OPTICAL PROPERTIES OF P-NITROPHENYLAZOANILINE: SECOND HARMONIC GENERATION AND AB INITIO COMPUTATIONS
Yükleniyor...
Dosyalar
Tarih
2012
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
WORLD SCIENTIFIC PUBL CO PTE LTD
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
p-nitrophenylazoaniline (1) belongs to the family of compounds with conjugated bonds and delocalized pi-electrons, structurally similar to the well known push-pull compound Disperse Red 1 (DR1).(1) Due to the assembly of the molecule, nonlinear optical (NLO) properties are expectable and can be more or less accurately predicted. To estimate the potential for second-order NLO properties, the electric dipole moment (mu), dispersion-free dipole polarizabilities (alpha) and first hyperpolarizabilities (beta) have been determined by density functional theory (DFT) quantum chemical calculations at B3LYP/6-311+G(d,p) level. According to the computation results, the synthesized compound exhibits non-zero beta values and it might have second-order NLO behavior. Title compound has been synthesized and characterized by FT-IR, H-1-NMR and UV-Vis spectroscopies. The maximum one-photon absorption (OPA) wavelengths were estimated to be shorter than 450nm by quantum mechanical computations using the configuration interaction (CI) method. The same result was achieved by UV-Vis spectra measurements, whereas the compound exhibited good optical transparency to the visible light. Quantitative measurements of second harmonic generation (SHG) at 800nm and 1064nm have been performed. The relative efficiency comparable with that of KDP (kalium diphosphate) has been observed with the exciting wavelength of 1064 nm, while the other wavelength led to strong absorption of produced light by the sample. In the following more detailed study on frequency-dependent first hyperpolarizabilities using time-dependent Hartree-Fock (TDHF) method have been computed at the wavelengths used in SHG measurements.
Açıklama
Anahtar Kelimeler
Nonlinear optics, second harmonic generation, UV-Vis spectroscopy, first static hyperpolarizability, first dynamic hyperpolarizability
Kaynak
JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY
WoS Q Değeri
Q4
Scopus Q Değeri
N/A
Cilt
11
Sayı
1
