Scopus
YÖKSİS Eşleşti
Synthesis, spectroscopic studies and quadratic nonlinear optical characterisation of methoxy and aldehyde-substituted calix[4]arene
Molecular Physics · Ocak 2025
YÖKSİS Kayıtları
Synthesis, spectroscopic studies and quadratic nonlinear optical characterisation of methoxy and aldehyde-substituted calix[4]arene
Molecular Physics · 2025 SCI-Expanded
PROFESÖR ASLI KARAKAŞ →
Makale Bilgileri
DergiMolecular Physics
Yayın TarihiOcak 2025
Cilt / Sayfa123
Scopus ID2-s2.0-85202476353
Özet
5,17-Di-tert-butyl-11,23-diformyl-26,28-dimethoxycalix[4]arene-25,27-diol (1) has been synthesised, and then characterised via elemental analysis, X-ray diffraction and MALDI-TOF mass spectrometry analyses, and also FT-IR, Raman, 1H NMR, 13C NMR, UV–Vis spectral techniques. The density-functional theory (DFT) has been utilised to calculate the electric dipole moment (µ), dispersion-free dipole polarisability (α) and second-order hyperpolarisability (β) values for 1. The maximum one-photon absorption, vibrational frequency and NMR chemical shift descriptions of 1 have been also evaluated employing computational chemistry. Both simulated and also measured UV–Vis, vibrational, NMR spectra for title calix[4]arene have been introduced. Additionally, the conclusions of observed and simulated spectra have been evaluated together so as to assert the accordance among them. It has been ascertained that the examined material has reasonably great quadratic hyperpolarisability, indicating quite well second-order optical nonlinearity behaviour. The highest occupied molecular orbitals (HOMOs), the lowest unoccupied molecular orbitals (LUMOs) and HOMO–LUMO energy gaps of title structure have been appreciated from DFT.
Yazarlar (5)
1
Aysun Gozutok
ORCID: 0000-0002-7294-2916
2
Asli Karakas
ORCID: 0000-0002-9034-5840
3
Aydan Yilmaz
4
Seyda Cigdem Ozkan
5
Mustafa Karakaya
Anahtar Kelimeler
DFT
NMR analyses
quadratic NLO
UV–Vis and MO analyses
Vibrational frequency analyses
Kurumlar
Nevşehir Haci Bektaş Veli Üniversitesi
Nevsehir Turkey
Selçuk Üniversitesi
Selçuklu Turkey
Sinop Üniversitesi
Sinop Turkey
Metrikler
1
Atıf
5
Yazar
5
Anahtar Kelime