2021
DOI: 10.1021/acs.inorgchem.1c02315
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GaSeCl5O: A Molecular Compound with Very Strong SHG Effect

Abstract: GaSeCl5O is a new inorganic molecular compound prepared from SeO2, SeCl4, and GaCl3 at 50 °C in quantitative yield. The structure of the title compound is described by GaCl3(OSeCl2) molecules with a tetrahedrally coordinated Ga atom and a pseudo-tetrahedrally coordinated Se atom (including lone pair of Se­(IV)) that are bridged by oxygen. GaSeCl5O crystallizes in the polar chiral space group P61, which is rarely observed for molecular structures. The compound is characterized by X-ray structure analysis based … Show more

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Cited by 16 publications
(10 citation statements)
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“…It can be noted that most of these oxyhalides are fluorides, chlorides, and bromides, while iodides are very rare because of their synthetic difficulties. In addition, oxyhalides containing lone-pair cations or d 0 transition-metal cations may increase the possibility for obtaining noncentrosymmetric (NCS) structures because of their second-order Jahn–Teller effects. However, most metal oxyhalides are crystallized with centrosymmetric (CS) structures because of the antiparallel arrangement of their asymmetric units .…”
mentioning
confidence: 99%
“…It can be noted that most of these oxyhalides are fluorides, chlorides, and bromides, while iodides are very rare because of their synthetic difficulties. In addition, oxyhalides containing lone-pair cations or d 0 transition-metal cations may increase the possibility for obtaining noncentrosymmetric (NCS) structures because of their second-order Jahn–Teller effects. However, most metal oxyhalides are crystallized with centrosymmetric (CS) structures because of the antiparallel arrangement of their asymmetric units .…”
mentioning
confidence: 99%
“…Density functional theory (DFT) and density functional perturbation theory (DFPT) based calculations were employed to assign the Raman modes, visualize the stereochemically active lone electron pair and obtain the SHG tensor for 1 and 2 . We have shown earlier that linear response-based DFT calculations allow computing SHG tensors even in low symmetry compounds, 27 although with a systematic offset, as the DFT-GGA-PBE calculations underestimate the band gap. The dispersion-corrected DFT-calculations reproduce the structural parameters within a few percent.…”
Section: Resultsmentioning
confidence: 99%
“…More importantly, the types of compounds that can be measured using the Kurtz–Perry method are broad (including chalcogenides, halides, oxides, borates, carbonates, hydroxides, iodates, etc. ), indicating the versatility of the method [ 29 , 30 , 31 , 32 , 33 , 34 , 35 , 36 , 37 ]. However, the Kurtz–Perry method has recently been re-analyzed by scientists.…”
Section: Introductionmentioning
confidence: 99%