Structural, conformational, optical, and non-linear optical behavior of ethyl (6-ethyl 5,6-dihydro 4,5-dioxo 4Hpyrano [3,2-c] quinolin-3yl) 2-oxoacetate (EPQOA): comparative theoretical and experimental studies

El-Mansy, M.A.M.; Ismail, Mona M.

doi:10.1007/s11082-021-02749-7

Cited by 5 publications

References 31 publications

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Exploring crystal, electronic, optical and NLO properties of ethyl 4-(3,4-dimethoxy phenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydro pyrimidine-5-carboxylate (MTTHPC)

2021

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Both theoretical and experimental studies are briefly discussed to shed lights on crystal shape, FT-IR, electronic, and non-linear opto-response (NLO) characteristics of ethyl4-(3,4-dimethoxyphenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate (MTTHPC). Theoretical FT_IR results are in a proper concord with recorded measurements. MTTHPC has TDM (4.78 Debye) and a doublet spins that splits original FMOs into alpha(↑, 2.44 eV) and beta(↓, 1.28 eV) offsets, respectively. MTTHPC is a potential competitor for finest perovskite solar cells (MAPbI 3 /Au-nanospheres) that possess a band offset ( 3.1 eV ) with conversion-efficiency 24.84%. MTTHPC may be the next chapter for unique avalanche photodetectors (APD). MTTHPC 1st order hyperpolarizability is 14.15 * 10 −30 esu , surpass reference urea (≈ 40 urea , urea = 0.3728 * 10 −30 esu ). Briefly, MTTHPC may be admitted as the next stage in forthcoming NLO technology.

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Exploring crystal, electronic, optical and NLO properties of ethyl 4-(3,4-dimethoxy phenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydro pyrimidine-5-carboxylate (MTTHPC)

2021

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Crystallographic (X-rays), Spectroscopic (FT-IR, FT-Raman, NMR), electronic (NBO, FMOs) and NLO analyses for Zidovudine (ZDV); correlated experimental and theoretical studies

et al. 2023

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Computational investigation for electronic, structural, linear/nonlinear optical responses for newly designed organometallic quantum dots

ElMansy

2024

J.Umm Al-Qura Univ. Appll. Sci.

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The interaction of metallic ($$M^{ + 3}$$ M + 3 )-cations ($$M = {\text{Al}},{\text{Cu}},{\text{Zn}},{\text{In}},{\text{Ga}},{\text{Ge}},{\text{Sb}},{\text{Sn}}$$ M = Al , Cu , Zn , In , Ga , Ge , Sb , Sn ) with an active organic linker result in the formation of organometallic quantum dots (OMQDs). The B3LYP and WB97X interfaces via 6-311G++(d,p) route are used to test the stability, electrical, optical, and nonlinear-optics (NLO) properties. OMQD UV–Vis absorption spectra are computed. Some OMQD have singlet spin states, while others have doublet spin states. Cation mobility and the organic linker nature have a significant impact on both optical and NLO properties. For electron rush via the conduction domain, doublet spins provide more advanced turnabilities than singlets. For singlet-spin Cu-3HPHP QDs, an anomalous NLO response is endorsed. Both Zn-3HPHP and Sn-3HPHP QDs are recognized as the finest contenders. Zn-3HPHP and Sn-3HPHP appear to be the next covenant for highly efficient optoelectronics and avalanche photodetectors.

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Structural, conformational, optical, and non-linear optical behavior of ethyl (6-ethyl 5,6-dihydro 4,5-dioxo 4Hpyrano [3,2-c] quinolin-3yl) 2-oxoacetate (EPQOA): comparative theoretical and experimental studies

Cited by 5 publications

References 31 publications

Exploring crystal, electronic, optical and NLO properties of ethyl 4-(3,4-dimethoxy phenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydro pyrimidine-5-carboxylate (MTTHPC)

Exploring crystal, electronic, optical and NLO properties of ethyl 4-(3,4-dimethoxy phenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydro pyrimidine-5-carboxylate (MTTHPC)

Crystallographic (X-rays), Spectroscopic (FT-IR, FT-Raman, NMR), electronic (NBO, FMOs) and NLO analyses for Zidovudine (ZDV); correlated experimental and theoretical studies

Computational investigation for electronic, structural, linear/nonlinear optical responses for newly designed organometallic quantum dots

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