Synthesis, crystal structure, vibrational spectra, optical and DFT study of N-(3-ammonium propyl)-1, 3 diaminopropane tris iodate dehydrate [(C 6 H 20 N 3 ) (IO 3 ) 3 ·2H 2 O]

Abdallah, Mohamed Amine Ben

doi:10.1016/j.molstruc.2018.05.104

“…as weak and medium IR bands and Raman peaks at 414-388 cm -1 and at 330-286 cm -1 with PED≥ 32%. This assignment is in good agreement with previous studies of homologous compounds [5,6,26] as well as predicted wavenumbers. with PED = 75%.…”

Section: Vibrational Studysupporting

confidence: 92%

“…S3 was 4.52 eV. As one can see, there is a good agreement between the fundamental and optical band gap energies, contrary to the expected discrepancy of ≈1eV that was observed for previous studied iodate salts [5,26].…”

Section:  Vibration Of -Ch2-groupsupporting

confidence: 60%

“…Considering n = 0.5 in the above equation, the value of the optical band gap of a direct transition was evaluated to be 4.6 eV. Similar band gap energies are observed for analogous iodate salts [5,6,26,27]. The frontier orbital energy gaps (ELUMO-EHOMO) between the HOMO and LUMO orbitals shown in Fig.…”

Section:  Vibration Of -Ch2-groupmentioning

confidence: 73%

“…The N-H stretching vibrations generally occur around 3400 cm -1 . However, the extensive association due to hydrogen bridges established between amino groups and neighboring iodate anions generally gives rise to very broad infrared bands and decrease the wave number to lower frequencies; a shift up to ≈2,500 cm -1 is observed for similar hybrid compounds [26,34]. The complex and very broad band observed in the IR spectrum at 2400-3300 cm -1 due probably to the overlap of the CH2, OH and NH3 stretching vibrations is deconvoluted into Gaussian curves.…”

Section:  Vibrations Of (Nh3) + Groupmentioning

confidence: 99%

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Crystal structure, vibrational, electrical, optical and DFT study of C2H10N2(IO3)2.HIO3

Abdallah

¹

,

Bacchi

²

,

Parisini

³

et al. 2020

Journal of Molecular Structure

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“…Up to now, there has been only one organic–inorganic hybrid SHG polyiodate, namely, (C 6 H 16 N 2 O 2 )(IO 3 )(I 2 O 5 OH), been reported [25] . In addition, several simple amine based iodates were reported, and usually hydrogen bonds are present in these compounds, such as (C 6 H 20 N 3 )(IO 3 ) 3 ⋅2 H 2 O, [28] and (C 6 H 16 N 4 O 2 )(IO 3 ) 2 [29] . Several organic–inorganic hybrid iodates with NCS structures have been reported including Cu 2 (IO 3 ) 3 (2, 2′‐bipy) 2 ⋅1.5 Cl⋅0.5 H 3 O⋅4 H 2 O⋅0.19I 2 [30] and ( p ‐C 5 H 4 NHOH)(IO 3 ), [31] but their SHG properties had not been studied.…”

Section: Figurementioning

confidence: 99%

[o‐C₅H₄NHOH]₂[I₇O₁₈(OH)]⋅3 H₂O: An Organic–Inorganic Hybrid SHG Material Featuring an [I₇O₁₈(OH)] Branched Polyiodate Chain

Chen

¹

,

Hu

²

,

Jin

³

et al. 2021

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An organic-inorganic hybrid polyiodate, namely, [o-C 5 H 4 NHOH] 2 [I 7 O 18 (OH)]•3 H 2 O (I), featuring a novel branched polyiodate chain has been obtained by evaporation method. [o-C 5 H 4 NHOH] 2 [I 7 O 18 (OH)]•3 H 2 O (I) crystalizes in the polar space group Ia and features an [I 7 O 18 (OH)] 2À 1 branched polyiodate chain in which [I 3 O 9 ] 3À trimers are grafted on the same side of the one-dimensional (1D) chain based on [I 4 O 11 (OH)] 3À tetramers. The asymmetric organic amine groups are beneficial to the polymerization of iodate groups and inducing the formation of the non-centrosymmetric (NCS) structure. Compound I exhibits a rather large Second-Harmonic-Generation (SHG) signal of 8.5 KH 2 PO 4 (KDP) upon 1064 nm laser radiation, a moderate band gap of 3.90 eV and a high laser-induced-damage-threshold (LIDT) of 182.34 MW cm À2 , hence it is a promising new SHG material.The relationship between the structures of the organic amine groups and the overall structures has been also analyzed.Second-harmonic-generation (SHG) materials harboring the capacity of generating coherent light are widely used in solid-state lasers in recently years. [1][2][3] The basic requirements for brilliant SHG materials include the NCS structures, strong SHG effects, high LIDT values, wide band gaps, phasematching capabilities, facile synthetic methods, etc. Metal iodates are a class of excellent SHG crystals due to the existence of the stereochemically active-lone-pair (SCALP) electrons of I 5+ cation which can undergo second-order Jahn-Teller (SOJT) distortion. [4,5] At present, several common strategies have been utilized to design new SHG iodates: (a) Introduction of SOJT distorted d 0 transitional metal (TM) cations (Mo 6+ , V 5+ , W 6+ , Nb 5+ , Ti 4+ , etc.). [6][7][8][9][10][11][12] The additive polarizations from both models of SOJT cations can result in strong SHG effects as exampled by A(VO) 2 O 2 (IO 3 ) 3 (A = K, Rb, Cs, NH 4 ) (500 SiO 2 and 3.6 KTiOPO 4 (KTP)); [7,8] (b) Introduction of cations with also SCALP electrons (Bi 3+ , Pb 2+ , etc.) as in BiO(IO 3 ) (12.5 KDP) and PbPt(IO 3 ) 6 (H 2 O) (8 KDP); [13,14] (c) Introduction of the strong electronegative F À anion which can widen the band gaps of iodates and

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[o‐C₅H₄NHOH]₂[I₇O₁₈(OH)]⋅3 H₂O: An Organic–Inorganic Hybrid SHG Material Featuring an [I₇O₁₈(OH)] Branched Polyiodate Chain

Chen

¹

,

Hu

²

,

Chen

³

et al. 2021

View full text Add to dashboard Cite

An organic-inorganic hybrid polyiodate, namely, [o-C 5 H 4 NHOH] 2 [I 7 O 18 (OH)]•3 H 2 O (I), featuring a novel branched polyiodate chain has been obtained by evaporation method. [o-C 5 H 4 NHOH] 2 [I 7 O 18 (OH)]•3 H 2 O (I) crystalizes in the polar space group Ia and features an [I 7 O 18 (OH)] 2À 1 branched polyiodate chain in which [I 3 O 9 ] 3À trimers are grafted on the same side of the one-dimensional (1D) chain based on [I 4 O 11 (OH)] 3À tetramers. The asymmetric organic amine groups are beneficial to the polymerization of iodate groups and inducing the formation of the non-centrosymmetric (NCS) structure. Compound I exhibits a rather large Second-Harmonic-Generation (SHG) signal of 8.5 KH 2 PO 4 (KDP) upon 1064 nm laser radiation, a moderate band gap of 3.90 eV and a high laser-induced-damage-threshold (LIDT) of 182.34 MW cm À2 , hence it is a promising new SHG material.The relationship between the structures of the organic amine groups and the overall structures has been also analyzed.Second-harmonic-generation (SHG) materials harboring the capacity of generating coherent light are widely used in solid-state lasers in recently years. [1][2][3] The basic requirements for brilliant SHG materials include the NCS structures, strong SHG effects, high LIDT values, wide band gaps, phasematching capabilities, facile synthetic methods, etc. Metal iodates are a class of excellent SHG crystals due to the existence of the stereochemically active-lone-pair (SCALP) electrons of I 5+ cation which can undergo second-order Jahn-Teller (SOJT) distortion. [4,5] At present, several common strategies have been utilized to design new SHG iodates: (a) Introduction of SOJT distorted d 0 transitional metal (TM) cations (Mo 6+ , V 5+ , W 6+ , Nb 5+ , Ti 4+ , etc.). [6][7][8][9][10][11][12] The additive polarizations from both models of SOJT cations can result in strong SHG effects as exampled by A(VO) 2 O 2 (IO 3 ) 3 (A = K, Rb, Cs, NH 4 ) (500 SiO 2 and 3.6 KTiOPO 4 (KTP)); [7,8] (b) Introduction of cations with also SCALP electrons (Bi 3+ , Pb 2+ , etc.) as in BiO(IO 3 ) (12.5 KDP) and PbPt(IO 3 ) 6 (H 2 O) (8 KDP); [13,14] (c) Introduction of the strong electronegative F À anion which can widen the band gaps of iodates and

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Synthesis, crystal structure, vibrational spectra, optical and DFT study of N-(3-ammonium propyl)-1, 3 diaminopropane tris iodate dehydrate [(C 6 H 20 N 3 ) (IO 3 ) 3 ·2H 2 O]

Cited by 13 publications

References 29 publications

Crystal structure, vibrational, electrical, optical and DFT study of C2H10N2(IO3)2.HIO3

Crystal structure, vibrational, electrical, optical and DFT study of C2H10N2(IO3)2.HIO3

[o‐C₅H₄NHOH]₂[I₇O₁₈(OH)]⋅3 H₂O: An Organic–Inorganic Hybrid SHG Material Featuring an [I₇O₁₈(OH)] Branched Polyiodate Chain

[o‐C₅H₄NHOH]₂[I₇O₁₈(OH)]⋅3 H₂O: An Organic–Inorganic Hybrid SHG Material Featuring an [I₇O₁₈(OH)] Branched Polyiodate Chain

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Synthesis, crystal structure, vibrational spectra, optical and DFT study of N-(3-ammonium propyl)-1, 3 diaminopropane tris iodate dehydrate [(C 6 H 20 N 3 ) (IO 3 ) 3 ·2H 2 O]

Cited by 13 publications

References 29 publications

Crystal structure, vibrational, electrical, optical and DFT study of C2H10N2(IO3)2.HIO3

Crystal structure, vibrational, electrical, optical and DFT study of C2H10N2(IO3)2.HIO3

[o‐C5H4NHOH]2[I7O18(OH)]⋅3 H2O: An Organic–Inorganic Hybrid SHG Material Featuring an [I7O18(OH)] Branched Polyiodate Chain

[o‐C5H4NHOH]2[I7O18(OH)]⋅3 H2O: An Organic–Inorganic Hybrid SHG Material Featuring an [I7O18(OH)] Branched Polyiodate Chain

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[o‐C₅H₄NHOH]₂[I₇O₁₈(OH)]⋅3 H₂O: An Organic–Inorganic Hybrid SHG Material Featuring an [I₇O₁₈(OH)] Branched Polyiodate Chain

[o‐C₅H₄NHOH]₂[I₇O₁₈(OH)]⋅3 H₂O: An Organic–Inorganic Hybrid SHG Material Featuring an [I₇O₁₈(OH)] Branched Polyiodate Chain