Scopus
YÖKSİS DOI Eşleşti
SJR Q4
The investigation of second-order nonlinear optical properties of p-nitrophenylazoaniline: Second harmonic generation and ab initio computations
Journal of Theoretical and Computational Chemistry · Şubat 2012
YÖKSİS Kayıtları
THE INVESTIGATION OF SECOND ORDER NONLINEAR OPTICAL PROPERTIES OF P NITROPHENYLAZOANILINE SECOND HARMONIC GENERATION AND AB INITIO COMPUTATIONS
Journal of Theoretical and Computational Chemistry · 2012 SCI-Expanded 6 atıf
Prof. Dr. ASLI KARAKAŞ →
YÖKSİS Kayıtları — ISSN Eşleşmesi
THE INVESTIGATION OF SECOND ORDER NONLINEAR OPTICAL PROPERTIES OF P NITROPHENYLAZOANILINE SECOND HARMONIC GENERATION AND AB INITIO COMPUTATIONS
2012 ISSN: 0219-6336 SCI-Expanded 6 atıf
Prof. Dr. ASLI KARAKAŞ →
The Investıgatıon Of Second Order Nonlınear Optıcal Propertıes Of P Nıtrophenylazoanılıne Second Harmonıc Generatıon And Ab Inıtıo Computatıons
2012 ISSN: 0219-6336 SCI-Expanded
Prof. Dr. ZİYA ERDEM KOÇ →
Makale Bilgileri
ISSN02196336
Yayın TarihiŞubat 2012
Cilt / Sayfa11 · 209-221
Scopus ID2-s2.0-84857205659
Özet
p-nitrophenylazoaniline (1) belongs to the family of compounds with conjugated bonds and delocalized π-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 (μ), dispersion-free dipole polarizabilities (α) and first hyperpolarizabilities (β) 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 β values and it might have second-order NLO behavior. Title compound has been synthesized and characterized by FT-IR, 1H-NMR and UV-Vis spectroscopies. The maximum one-photon absorption (OPA) wavelengths were estimated to be shorter than 450 nm 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 800 nm and 1064 nm 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. © 2012 World Scientific Publishing Company.
Yazarlar (5)
1
Asli Karakas
ORCID: 0000-0002-9034-5840
2
Ziya Erdem Koç
3
Michaela Fridrichová
4
Petr Němec
5
Jan Kroupa
Anahtar Kelimeler
first dynamic hyperpolarizability
first static hyperpolarizability
Nonlinear optics
second harmonic generation
UV-Vis spectroscopy
Kurumlar
Charles University
Prague Czech Republic
Institute of Physics of the Czech Academy of Sciences
Prague Czech Republic
Selçuk Üniversitesi
Selçuklu Turkey
Scimago Dergi (ISSN Eşleşmesi)
Journal of Theoretical and Computational Chemistry
Q4
SJR Skoru0,221
YayıncıWorld Scientific Publishing Co. Pte Ltd
ÜlkeSingapore
Computational Theory and Mathematics (Q4)
Computer Science Applications (Q4)
Physical and Theoretical Chemistry (Q4)
Metrikler
19
Atıf
5
Yazar
5
Anahtar Kelime