cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5281/zenodo.17084885
title: DataSet For Thickness- tuned band engineering for efficient photodetection in 2D CuInP2Se6

description: The combination of unique narrow bandgap electronic and optical properties, along with van der Waals surfaces in 2D materials, makes this class of materials highly promising for advancing photodetectors. In this study, we employ first-principles calculations to investigate the structural, electronic, and vibrational properties of the 2D CuInP₂Se₆ van der Waals material. Theoretical studies reveal phase-dependent properties in CuInP₂Se₆, including bulk paraelectric, bulk ferroelectric, and monolayer paraelectric phases. Notably, the material exhibits a tunable electronic band structure through phase transitions and layer thickness modulation. Among the explored phases, the paraelectric monolayer demonstrates a strong second harmonic generation response while also displaying lower thermal conductivity, making it suitable for nonlinear optical applications. The theoretically predicted optical properties were validated experimentally by synthesizing CuInP₂Se₆ using multi-step solid-state and chemical vapor transport reactions. A fabricated photodevice, configured as Au/CuInP₂Se₆/SiO₂ via standard optical lithography, exhibited UV-visible photodetection with a maximum photoresponsivity at 405 nm. Similarly, a modeled photodevice with the same configuration also demonstrated photodetection, attaining a maximum photoresponsivity at 405 nm. Furthermore, encapsulating silicene is expected to further modulate the electronic band structure and enhance photodetection performance, paving the way for future advancements in integrated UV-Vis-NIR optoelectronic devices. The significant improvement in photoconductive gain in the NIR range is attributed to an efficient charge transport pathway and interfacial encapsulation.
DOI: 10.5281/zenodo.13862059
title: DataSet For Thickness- tuned band engineering for efficient photodetection in 2D CuInP2Se6

description: The combination of unique narrow bandgap electronic and optical properties, along with van der Waals surfaces in 2D materials, makes this class of materials highly promising for advancing photodetectors. In this study, we employ first-principles calculations to investigate the structural, electronic, and vibrational properties of the 2D CuInP₂Se₆ van der Waals material. Theoretical studies reveal phase-dependent properties in CuInP₂Se₆, including bulk paraelectric, bulk ferroelectric, and monolayer paraelectric phases. Notably, the material exhibits a tunable electronic band structure through phase transitions and layer thickness modulation. Among the explored phases, the paraelectric monolayer demonstrates a strong second harmonic generation response while also displaying lower thermal conductivity, making it suitable for nonlinear optical applications. The theoretically predicted optical properties were validated experimentally by synthesizing CuInP₂Se₆ using multi-step solid-state and chemical vapor transport reactions. A fabricated photodevice, configured as Au/CuInP₂Se₆/SiO₂ via standard optical lithography, exhibited UV-visible photodetection with a maximum photoresponsivity at 405 nm. Similarly, a modeled photodevice with the same configuration also demonstrated photodetection, attaining a maximum photoresponsivity at 405 nm. Furthermore, encapsulating silicene is expected to further modulate the electronic band structure and enhance photodetection performance, paving the way for future advancements in integrated UV-Vis-NIR optoelectronic devices. The significant improvement in photoconductive gain in the NIR range is attributed to an efficient charge transport pathway and interfacial encapsulation.
DOI: 10.14272/iotxvpqbeqemnn-uhfffaoysa-n.1
title: 1,2-bis[4-(2-phenylethynyl)phenyl]ethane-1,2-dione
title: InChI=1S/C30H18O2/c31-29(27-19-15-25(16-20-27)13-11-23-7-3-1-4-8-23)30(32)28-21-17-26(18-22-28)14-12-24-9-5-2-6-10-24/h1-10,15-22H

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367].
 The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
 InChI descriptor[cheminf_000113]: InChI=1S/C30H18O2/c31-29(27-19-15-25(16-20-27)13-11-23-7-3-1-4-8-23)30(32)28-21-17-26(18-22-28)14-12-24-9-5-2-6-10-24/h1-10,15-22H, and canonical SMILES descriptor[cheminf_000007]: O=C(C(=O)c1ccc(cc1)C#Cc1ccccc1)c1ccc(cc1)C#Cc1ccccc1, and by the IUPAC name[cheminf_000107]: 1,2-bis[4-(2-phenylethynyl)phenyl]ethane-1,2-dione.
 
 The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:
 
 The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-54723

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 177.9 (°C)
 Boiling point descriptor[CHEMINF_000257]: 
 Refractive index descriptor[CHEMINF_000253]:

 The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000470 | mass spectrometry (MS)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0000292 | ultraviolet-visible spectrophotometry (UV-VIS)
 
 The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: 

 Used ontologies:
 CHEBI - Chemical Entities of Biological Interest
 CHEMINF - chemical information ontology (information entities about chemical entities)
 CHMO - Chemical Methods Ontology
 OBI - Ontology for Biomedical Investigations
DOI: 10.14272/iotxvpqbeqemnn-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (1,2-bis[4-(2-phenylethynyl)phenyl]ethane-1,2-dione)
title: InChI=1S/C30H18O2/c31-29(27-19-15-25(16-20-27)13-11-23-7-3-1-4-8-23)30(32)28-21-17-26(18-22-28)14-12-24-9-5-2-6-10-24/h1-10,15-22H

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/iotxvpqbeqemnn-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (1,2-bis[4-(2-phenylethynyl)phenyl]ethane-1,2-dione)
title: InChI=1S/C30H18O2/c31-29(27-19-15-25(16-20-27)13-11-23-7-3-1-4-8-23)30(32)28-21-17-26(18-22-28)14-12-24-9-5-2-6-10-24/h1-10,15-22H

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/iotxvpqbeqemnn-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (1,2-bis[4-(2-phenylethynyl)phenyl]ethane-1,2-dione)
title: InChI=1S/C30H18O2/c31-29(27-19-15-25(16-20-27)13-11-23-7-3-1-4-8-23)30(32)28-21-17-26(18-22-28)14-12-24-9-5-2-6-10-24/h1-10,15-22H

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/iotxvpqbeqemnn-uhfffaoysa-n/chmo0000292
title: ultraviolet-visible spectrophotometry (UV-VIS) (1,2-bis[4-(2-phenylethynyl)phenyl]ethane-1,2-dione)
title: InChI=1S/C30H18O2/c31-29(27-19-15-25(16-20-27)13-11-23-7-3-1-4-8-23)30(32)28-21-17-26(18-22-28)14-12-24-9-5-2-6-10-24/h1-10,15-22H

description: dataset for ultraviolet-visible spectrophotometry (UV-VIS)
DOI: 10.14272/iotxvpqbeqemnn-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (1,2-bis[4-(2-phenylethynyl)phenyl]ethane-1,2-dione)
title: InChI=1S/C30H18O2/c31-29(27-19-15-25(16-20-27)13-11-23-7-3-1-4-8-23)30(32)28-21-17-26(18-22-28)14-12-24-9-5-2-6-10-24/h1-10,15-22H

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/iotxvpqbeqemnn-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (1,2-bis[4-(2-phenylethynyl)phenyl]ethane-1,2-dione)
title: InChI=1S/C30H18O2/c31-29(27-19-15-25(16-20-27)13-11-23-7-3-1-4-8-23)30(32)28-21-17-26(18-22-28)14-12-24-9-5-2-6-10-24/h1-10,15-22H

description: dataset for mass spectrometry (MS)
DOI: 10.14272/uoikfkimhpbeqf-uhfffaoysa-n.1
title: 1-[2-[3,5-bis(trifluoromethyl)phenyl]ethynyl]-3,5-bis(trifluoromethyl)benzene
title: InChI=1S/C18H6F12/c19-15(20,21)11-3-9(4-12(7-11)16(22,23)24)1-2-10-5-13(17(25,26)27)8-14(6-10)18(28,29)30/h3-8H

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367].
 The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
 InChI descriptor[cheminf_000113]: InChI=1S/C18H6F12/c19-15(20,21)11-3-9(4-12(7-11)16(22,23)24)1-2-10-5-13(17(25,26)27)8-14(6-10)18(28,29)30/h3-8H, and canonical SMILES descriptor[cheminf_000007]: FC(c1cc(C#Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)cc(c1)C(F)(F)F)(F)F, and by the IUPAC name[cheminf_000107]: 1-[2-[3,5-bis(trifluoromethyl)phenyl]ethynyl]-3,5-bis(trifluoromethyl)benzene.
 
 The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:
 
 The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-54740

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 214.7 (°C)
 Boiling point descriptor[CHEMINF_000257]: 
 Refractive index descriptor[CHEMINF_000253]:

 The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:
 
 CHMO:0000470 | mass spectrometry (MS)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0000292 | ultraviolet-visible spectrophotometry (UV-VIS)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000597 | 19F nuclear magnetic resonance spectroscopy (19F NMR)
 
 CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: 

 Used ontologies:
 CHEBI - Chemical Entities of Biological Interest
 CHEMINF - chemical information ontology (information entities about chemical entities)
 CHMO - Chemical Methods Ontology
 OBI - Ontology for Biomedical Investigations
DOI: 10.14272/uoikfkimhpbeqf-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (1-[2-[3,5-bis(trifluoromethyl)phenyl]ethynyl]-3,5-bis(trifluoromethyl)benzene)
title: InChI=1S/C18H6F12/c19-15(20,21)11-3-9(4-12(7-11)16(22,23)24)1-2-10-5-13(17(25,26)27)8-14(6-10)18(28,29)30/h3-8H

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/uoikfkimhpbeqf-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (1-[2-[3,5-bis(trifluoromethyl)phenyl]ethynyl]-3,5-bis(trifluoromethyl)benzene)
title: InChI=1S/C18H6F12/c19-15(20,21)11-3-9(4-12(7-11)16(22,23)24)1-2-10-5-13(17(25,26)27)8-14(6-10)18(28,29)30/h3-8H

description: dataset for mass spectrometry (MS)
DOI: 10.14272/uoikfkimhpbeqf-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (1-[2-[3,5-bis(trifluoromethyl)phenyl]ethynyl]-3,5-bis(trifluoromethyl)benzene)
title: InChI=1S/C18H6F12/c19-15(20,21)11-3-9(4-12(7-11)16(22,23)24)1-2-10-5-13(17(25,26)27)8-14(6-10)18(28,29)30/h3-8H

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/uoikfkimhpbeqf-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (1-[2-[3,5-bis(trifluoromethyl)phenyl]ethynyl]-3,5-bis(trifluoromethyl)benzene)
title: InChI=1S/C18H6F12/c19-15(20,21)11-3-9(4-12(7-11)16(22,23)24)1-2-10-5-13(17(25,26)27)8-14(6-10)18(28,29)30/h3-8H

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/uoikfkimhpbeqf-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (1-[2-[3,5-bis(trifluoromethyl)phenyl]ethynyl]-3,5-bis(trifluoromethyl)benzene)
title: InChI=1S/C18H6F12/c19-15(20,21)11-3-9(4-12(7-11)16(22,23)24)1-2-10-5-13(17(25,26)27)8-14(6-10)18(28,29)30/h3-8H

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/uoikfkimhpbeqf-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) (1-[2-[3,5-bis(trifluoromethyl)phenyl]ethynyl]-3,5-bis(trifluoromethyl)benzene)
title: InChI=1S/C18H6F12/c19-15(20,21)11-3-9(4-12(7-11)16(22,23)24)1-2-10-5-13(17(25,26)27)8-14(6-10)18(28,29)30/h3-8H

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR)
DOI: 10.14272/uoikfkimhpbeqf-uhfffaoysa-n/chmo0000292
title: ultraviolet-visible spectrophotometry (UV-VIS) (1-[2-[3,5-bis(trifluoromethyl)phenyl]ethynyl]-3,5-bis(trifluoromethyl)benzene)
title: InChI=1S/C18H6F12/c19-15(20,21)11-3-9(4-12(7-11)16(22,23)24)1-2-10-5-13(17(25,26)27)8-14(6-10)18(28,29)30/h3-8H

description: dataset for ultraviolet-visible spectrophotometry (UV-VIS)
DOI: 10.14272/coogsulihxhtdq-uhfffaoysa-n.1
title: 1-[2-(3,5-difluorophenyl)ethynyl]-3,5-difluoro-benzene
title: InChI=1S/C14H6F4/c15-11-3-9(4-12(16)7-11)1-2-10-5-13(17)8-14(18)6-10/h3-8H

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367].
 The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
 InChI descriptor[cheminf_000113]: InChI=1S/C14H6F4/c15-11-3-9(4-12(16)7-11)1-2-10-5-13(17)8-14(18)6-10/h3-8H, and canonical SMILES descriptor[cheminf_000007]: Fc1cc(C#Cc2cc(F)cc(c2)F)cc(c1)F, and by the IUPAC name[cheminf_000107]: 1-[2-(3,5-difluorophenyl)ethynyl]-3,5-difluorobenzene.
 
 The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:
 
 The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-54749

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 68.0 (°C)
 Boiling point descriptor[CHEMINF_000257]: 
 Refractive index descriptor[CHEMINF_000253]:

 The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:
 
 CHMO:0000470 | mass spectrometry (MS)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0000292 | ultraviolet-visible spectrophotometry (UV-VIS)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 CHMO:0000597 | 19F nuclear magnetic resonance spectroscopy (19F NMR)
 
 The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: 

 Used ontologies:
 CHEBI - Chemical Entities of Biological Interest
 CHEMINF - chemical information ontology (information entities about chemical entities)
 CHMO - Chemical Methods Ontology
 OBI - Ontology for Biomedical Investigations
DOI: 10.14272/coogsulihxhtdq-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) (1-[2-(3,5-difluorophenyl)ethynyl]-3,5-difluorobenzene)
title: InChI=1S/C14H6F4/c15-11-3-9(4-12(16)7-11)1-2-10-5-13(17)8-14(18)6-10/h3-8H

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR)
DOI: 10.14272/coogsulihxhtdq-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (1-[2-(3,5-difluorophenyl)ethynyl]-3,5-difluorobenzene)
title: InChI=1S/C14H6F4/c15-11-3-9(4-12(16)7-11)1-2-10-5-13(17)8-14(18)6-10/h3-8H

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/coogsulihxhtdq-uhfffaoysa-n/chmo0000292
title: ultraviolet-visible spectrophotometry (UV-VIS) (1-[2-(3,5-difluorophenyl)ethynyl]-3,5-difluorobenzene)
title: InChI=1S/C14H6F4/c15-11-3-9(4-12(16)7-11)1-2-10-5-13(17)8-14(18)6-10/h3-8H

description: dataset for ultraviolet-visible spectrophotometry (UV-VIS)
DOI: 10.14272/coogsulihxhtdq-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (1-[2-(3,5-difluorophenyl)ethynyl]-3,5-difluorobenzene)
title: InChI=1S/C14H6F4/c15-11-3-9(4-12(16)7-11)1-2-10-5-13(17)8-14(18)6-10/h3-8H

description: dataset for mass spectrometry (MS)
DOI: 10.14272/coogsulihxhtdq-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (1-[2-(3,5-difluorophenyl)ethynyl]-3,5-difluorobenzene)
title: InChI=1S/C14H6F4/c15-11-3-9(4-12(16)7-11)1-2-10-5-13(17)8-14(18)6-10/h3-8H

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/coogsulihxhtdq-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (1-[2-(3,5-difluorophenyl)ethynyl]-3,5-difluorobenzene)
title: InChI=1S/C14H6F4/c15-11-3-9(4-12(16)7-11)1-2-10-5-13(17)8-14(18)6-10/h3-8H

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/coogsulihxhtdq-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (1-[2-(3,5-difluorophenyl)ethynyl]-3,5-difluorobenzene)
title: InChI=1S/C14H6F4/c15-11-3-9(4-12(16)7-11)1-2-10-5-13(17)8-14(18)6-10/h3-8H

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/ymzaagcdwvipnl-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (1-chloro-4-(2-phenylethynyl)benzene)
title: InChI=1S/C14H9Cl/c15-14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-5,8-11H

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/ymzaagcdwvipnl-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (1-chloro-4-(2-phenylethynyl)benzene)
title: InChI=1S/C14H9Cl/c15-14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-5,8-11H

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/ymzaagcdwvipnl-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (1-chloro-4-(2-phenylethynyl)benzene)
title: InChI=1S/C14H9Cl/c15-14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-5,8-11H

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/ymzaagcdwvipnl-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (1-chloro-4-(2-phenylethynyl)benzene)
title: InChI=1S/C14H9Cl/c15-14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-5,8-11H

description: dataset for mass spectrometry (MS)
DOI: 10.14272/ymzaagcdwvipnl-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (1-chloro-4-(2-phenylethynyl)benzene)
title: InChI=1S/C14H9Cl/c15-14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-5,8-11H

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/ymzaagcdwvipnl-uhfffaoysa-n.1
title: 1-chloro-4-(2-phenylethynyl)benzene
title: InChI=1S/C14H9Cl/c15-14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-5,8-11H

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367].
 The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
 InChI descriptor[cheminf_000113]: InChI=1S/C14H9Cl/c15-14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-5,8-11H, and canonical SMILES descriptor[cheminf_000007]: Clc1ccc(cc1)C#Cc1ccccc1, and by the IUPAC name[cheminf_000107]: 1-chloro-4-(2-phenylethynyl)benzene.
 
 The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:
 
 The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-54756

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 150.5 (°C)
 Boiling point descriptor[CHEMINF_000257]: 
 Refractive index descriptor[CHEMINF_000253]:

 The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:
 
 CHMO:0000470 | mass spectrometry (MS)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: 

 Used ontologies:
 CHEBI - Chemical Entities of Biological Interest
 CHEMINF - chemical information ontology (information entities about chemical entities)
 CHMO - Chemical Methods Ontology
 OBI - Ontology for Biomedical Investigations
DOI: 10.15468/dl.t23v98
title: Occurrence Download

description: A dataset containing 223383 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Country is Chinese Taipei",
 "TaxonKey is Geometridae"
 ]
}

 The dataset includes 223383 records from 29 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0009587-260129131611470/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.14272/gcgljlwqdsasox-uhfffaoysa-n.1
title: 1,3-bis((3-fluorophenyl)ethynyl)benzene
title: InChI=1S/C22H12F2/c23-21-8-2-6-19(15-21)12-10-17-4-1-5-18(14-17)11-13-20-7-3-9-22(24)16-20/h1-9,14-16H

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367].
 The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
 InChI descriptor[cheminf_000113]: InChI=1S/C22H12F2/c23-21-8-2-6-19(15-21)12-10-17-4-1-5-18(14-17)11-13-20-7-3-9-22(24)16-20/h1-9,14-16H, and canonical SMILES descriptor[cheminf_000007]: Fc1cccc(c1)C#Cc1cccc(c1)C#Cc1cccc(c1)F, and by the IUPAC name[cheminf_000107]: .
 
 The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:
 
 The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-48203

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 116.8 (°C)
 Boiling point descriptor[CHEMINF_000257]: 
 Refractive index descriptor[CHEMINF_000253]:

 The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:
 
 CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 CHMO:0000597 | 19F nuclear magnetic resonance spectroscopy (19F NMR)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0000470 | mass spectrometry (MS)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: 

 Used ontologies:
 CHEBI - Chemical Entities of Biological Interest
 CHEMINF - chemical information ontology (information entities about chemical entities)
 CHMO - Chemical Methods Ontology
 OBI - Ontology for Biomedical Investigations
DOI: 10.14272/gcgljlwqdsasox-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C22H12F2/c23-21-8-2-6-19(15-21)12-10-17-4-1-5-18(14-17)11-13-20-7-3-9-22(24)16-20/h1-9,14-16H

description: dataset for infrared absorption spectroscopy (IR)