Two alkali calcium borates exhibiting second harmonic generation and deep-UV cutoff edges

2019 ◽  
Vol 43 (24) ◽  
pp. 9354-9363
Author(s):  
Peng Ren ◽  
Yun Yang ◽  
Hao Li ◽  
Zhihua Yang ◽  
Shilie Pan
Keyword(s):  
Second Harmonic Generation ◽  
Harmonic Generation ◽  
Second Harmonic ◽  
Polar Space ◽  
Structure Property ◽  
Space Group ◽  
Structure Property Relationships ◽  
Deep Uv

KCa4B3O9 and K0.59Rb0.41Ca4B3O9 crystallize in the polar space group with moderate SHG responses. Calculations were performed to elucidate the structure–property relationships.

scholarly journals K3B6O10Cl: A New Structure Analogous to Perovskite with a Large Second Harmonic Generation Response and Deep UV Absorption Edge

2011 ◽  
Vol 133 (40) ◽  
pp. 16317-16317 ◽  
Author(s):  
Hongping Wu ◽  
Shilie Pan ◽  
Kenneth R. Poeppelmeier ◽  
Hongyi Li ◽  
Dianzeng Jia ◽  
...  
Keyword(s):  
Second Harmonic Generation ◽  
Harmonic Generation ◽  
Absorption Edge ◽  
Second Harmonic ◽  
Uv Absorption ◽  
Deep Uv

A beryllium-free deep-UV nonlinear optical material CsNaMgP2O7with honeycomb-like topological layers

2018 ◽  
Vol 6 (15) ◽  
pp. 3910-3916 ◽  
Author(s):  
Sangen Zhao ◽  
Yi Yang ◽  
Yaoguo Shen ◽  
Xiaodong Wang ◽  
Qingran Ding ◽  
...  
Keyword(s):  
Second Harmonic Generation ◽  
Harmonic Generation ◽  
Nonlinear Optical ◽  
Second Harmonic ◽  
Optical Material ◽  
Nonlinear Optical Material ◽  
Deep Uv

Beryllium-free deep-UV nonlinear optical CsNaMgP2O7consists of honeycomb-like topological layers, which should be attributable to an enhanced second harmonic generation response.

Crystal structure studies of Group V chalcogenide compounds. I. The structure of tricyclohexylphosphine sulphide

1977 ◽  
Vol 55 (17) ◽  
pp. 3081-3085 ◽  
Author(s):  
K. Ann Kerr ◽  
P. M. Boorman ◽  
B. S. Misener ◽  
J. G. H. van Roode
Keyword(s):  
Crystal Structure ◽  
Second Harmonic Generation ◽  
Rigid Body ◽  
Bond Length ◽  
Harmonic Generation ◽  
Second Harmonic ◽  
Direct Methods ◽  
Group V ◽  
Full Matrix ◽  
Space Group

Crystals of tricyclohexylphosphine sulphide, C18H33PS, are orthorhombic, a = 10.906(2), b = 15.836(2), c = 10.362(2) Å, Z = 4, space group Pn21a. The structure was solved by direct methods and refined by full-matrix least-squares procedures to a final Rω of 0.058 for all 1209 reflexions with sin θ/λ ≤ 0.5377.Although second harmonic generation unambiguously established the correct space group as Pn21a, parameters reported here refer to the centrosymmetric space group Pnma. The geometry at phosphorus is approximately tetrahedral with an average P—C distance of 1.838(2) Å. Angles at phosphorus range from 105.4° to 113.2°. The P=S bond length of 1.966(2) Å is one of the longest bonds of this type so far reported. Rigid body analysis of thermal parameters suggests that the 'true' bond lengths are even longer.

scholarly journals Dynamic Structural Effects on the Second-Harmonic Generation of Tryptophane-Rich Peptides and Gramicidin A

2020 ◽  
Author(s):  
Jakob Seibert ◽  
Benoît CHAMPAGNE ◽  
Stefan Grimme ◽  
Marc de Wergifosse
Keyword(s):  
Second Harmonic Generation ◽  
Harmonic Generation ◽  
Density Functional ◽  
Second Harmonic ◽  
Tight Binding ◽  
Computational Cost ◽  
Conformational Space ◽  
First Hyperpolarizability ◽  
Structure Property ◽  
Tryptophan Residues

<div>Chains of amino acids can model endogenous biotags for applications in second harmonic imaging microscopy. Such structures are inherently flexible which may strongly affect their structure-property relationship. Here, we explore quantum-mechanically the conformational space of a set of relatively large tryptophan-rich model peptides studied experimentally by Duboisset et al. [JPC B 2014 118]. This has become feasible because of the recently proposed meta-dynamics method based on efficient tight-binding (TB) quantum chemical calculations. The TB version of the simplified time-dependent density functional theory (sTD-DFT-xTB) method is used to evaluate the first hyperpolarizability. These new tools enable us to calculate nonlinear optical properties for systems with several thousand atoms and/or to screen large structure ensembles. First, we show that the first hyperpolarizability of these systems is dominated by the indole chromophore in the tryptophan residues. Their relative orientation mostly determines the global β tensor and affects the static first hyperpolarizability response drastically. The results underline the importance of finding low-energy conformers for modeling the first hyperpolarizabilities of flexible molecules. Additionally, we compare calculated and extrapolated experimental static first hyperpolarizabilities. <br></div><div>We conclude that the sTD-DFT-xTB method is capable of providing reliable second-harmonic generation values for tryptophan-rich systems at a fraction of the computational cost of the commonly used TD-DFT/TD-HF levels of theory.</div>

scholarly journals 1-(4-Chlorophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one

2006 ◽  
Vol 62 (4) ◽  
pp. o1647-o1649 ◽  
Author(s):  
William T. A. Harrison ◽  
H. S. Yathirajan ◽  
B. K. Sarojini ◽  
B. Narayana ◽  
J. Indira
Keyword(s):  
Second Harmonic Generation ◽  
Harmonic Generation ◽  
Title Compound ◽  
Second Harmonic ◽  
Geometrical Parameters ◽  
Space Group ◽  
Compound C ◽  
Centrosymmetric Space Group

The geometrical parameters for the title compound, C16H13ClO2, are normal. Packing in a non-centrosymmetric space group, which is consistent with the non-zero second harmonic generation response, may be influenced by a C—H...O interaction.

Synthesis, Crystal Structures, and Nonlinear Optic and Thermal Properties of Two Diiodocarbazole Derivatives

2017 ◽  
Vol 41 (2) ◽  
pp. 79-81 ◽  
Author(s):  
Gui-Mei Tang ◽  
Rui-Hai Chi ◽  
Wen-Zhu Wan ◽  
Yong-Tao Wang ◽  
Yue-Zhi Cui ◽  
...  
Keyword(s):  
Thermal Properties ◽  
Thermogravimetric Analysis ◽  
Second Harmonic Generation ◽  
Crystal Structures ◽  
Nonlinear Optic ◽  
Harmonic Generation ◽  
Second Harmonic ◽  
Decomposition Temperature ◽  
Thermal Stabilities ◽  
Space Group

Two 3,6-diiodocarbazole derivatives were prepared from the iodination of the corresponding phenylcarbazole. 3,6-Diiodo-9-phenylcarbazole crystallises in the chiral space group P21 and shows good second-harmonic generation effects. Thermogravimetric analysis of the two compounds shows high thermal stabilities, in which the decomposition temperature for 1 and 2 are 273 and 308 °C, respectively.

Characterization of Structure-Property Relations and Second Harmonic Generation of 6-Methoxy-2-Naphthaldehyde

2021 ◽  
pp. 1-13
Author(s):  
D. Rajaniverma ◽  
D. Jagadeeswara Rao ◽  
P. V. Prasanna Kumar ◽  
V. Seetaramaiah ◽  
Y. Ramakrishna
Keyword(s):  
Second Harmonic Generation ◽  
Harmonic Generation ◽  
Second Harmonic ◽  
Structure Property ◽  
Property Relations

K3B6O10Cl: A New Structure Analogous to Perovskite with a Large Second Harmonic Generation Response and Deep UV Absorption Edge

2011 ◽  
Vol 133 (20) ◽  
pp. 7786-7790 ◽  
Author(s):  
Hongping Wu ◽  
Shilie Pan ◽  
Kenneth R. Poeppelmeier ◽  
Hongyi Li ◽  
Dianzeng Jia ◽  
...  
Keyword(s):  
Second Harmonic Generation ◽  
Harmonic Generation ◽  
Absorption Edge ◽  
Second Harmonic ◽  
Uv Absorption ◽  
Deep Uv

scholarly journals Ba4Ca(B2O5)2F2: π-conjugation of B2O5 in the planar pentagonal layer achieving large second harmonic generation of pyro-borate

2021 ◽  
Author(s):  
Shuaishuai Li ◽  
Xiaomeng Liu ◽  
Hongping Wu ◽  
Zhongfu Song ◽  
Hongwei Yu ◽  
...  
Keyword(s):  
Solid State ◽  
Second Harmonic Generation ◽  
Harmonic Generation ◽  
Second Harmonic ◽  
Solid State Reactions ◽  
Deep Uv

A new deep-UV NLO pyro-borate Ba4Ca(B2O5)2F2 was synthesized by solid-state reactions. The better π-conjugation of B2O5 dimers in the planar pentagonal layer achieves a large SHG response (∼2.2 × KDP), which is the largest among all the known DUV transparent borates with B2O5 units.

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