Search results for "Hydrogen"

showing 10 items of 4254 documents

Crystal Structures and Density Functional Theory Calculations of o-and p-Nitroaniline Derivatives: Combined Effect of Hydrogen Bonding and aromatic i…

2013

The interplay of strong and weak hydrogen bonds, dipole–dipole interactions, and aromatic interactions of o- and p-nitroaniline derivatives was studied by combining crystal structure analysis and density functional theory (DFT) calculations. Crystal structures of four 2-nitroaniline derivatives, 2-((2-nitrophenyl)amino)ethyl methanesulfonate (1A), 2-((2-nitrophenyl)amino)ethyl 4-methylbenzenesulfonate (2A), N,N′-((1,3-phenylenebis(oxy))bis(ethane-2,1-diyl))bis(2-nitroaniline) (3A), and N-(2-chloroethyl)-2-nitroaniline (4A), and crystal structures of three 4-nitroaniline derivatives, 2-((4-nitrophenyl)amino)ethyl methanesulfonate (1B), 2-((4-nitrophenyl)amino)ethyl 4-methylbenzenesulfonate (…

ta214Ethyl methanesulfonateta114Hydrogen bondIntermolecular forceAromaticityGeneral ChemistryCrystal structureCondensed Matter PhysicsRing (chemistry)Nitroanilinechemistry.chemical_compoundCrystallographychemistryComputational chemistryGeneral Materials ScienceDensity functional theoryta116Crystal Growth and Design
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CCDC 1582395: Experimental Crystal Structure Determination

2018

Related Article: Maria-Gabriela Alexandru, Diana Visinescu, Sergiu Shova, Willian X. C. Oliveira, Francesc Lloret, Miguel Julve|2018|Dalton Trans.|47|6005|doi:10.1039/C8DT00895G

tetrakis(mu-cyano)-bis(cyano)-bis(hydrogen tris(pyrazolyl)borate)-bis(2-(1H-imidazol-2-yl)pyridine)-tetrakis(nitrato)-diaqua-di-iron(iii)-di-dysprosium(iii) tetrahydrateSpace GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 1582397: Experimental Crystal Structure Determination

2018

Related Article: Maria-Gabriela Alexandru, Diana Visinescu, Sergiu Shova, Willian X. C. Oliveira, Francesc Lloret, Miguel Julve|2018|Dalton Trans.|47|6005|doi:10.1039/C8DT00895G

tetrakis(mu-cyano)-bis(cyano)-bis(hydrogen tris(pyrazolyl)borate)-bis(2-(1H-imidazol-2-yl)pyridine)-tetrakis(nitrato)-diaqua-di-iron(iii)-di-gadolinium(iii) hexahydrateSpace GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 1969471: Experimental Crystal Structure Determination

2021

Related Article: Maria-Gabriela Alexandru, Diana Visinescu, Beatrice Cula, Sergiu Shova, Renato Rabelo, Nicolás Moliner, Francesc Lloret, Joan Cano, Miguel Julve|2021|Dalton Trans.|50|14640|doi:10.1039/D1DT02512K

tetrakis(mu-cyano)-dicyano-bis(hydrogen tripyrazolylborate)-bis(2-(2-pyridyl)imidazole)-tetrakis(nitrato)-bis(triphenylphosphine oxide)-di-iron-di-neodymium acetonitrile solvateSpace GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 1907945: Experimental Crystal Structure Determination

2019

Related Article: Maria-Gabriela Alexandru, Diana Visinescu, Beatrice Braun-Cula, Sergiu Shova, Francesc Lloret, Miguel Julve|2019|Dalton Trans.|48|7532|doi:10.1039/C9DT01445D

tetrakis(mu-cyano)-tetranitrato-dicyano-bis(triphenylphosphine oxide)-bis(2-(pyridin-2-yl)imidazolyl)-bis(hydrogen tris(pyrazolyl)borate)-di-iron-di-samarium acetonitrile solvateSpace GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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N-[3-Methyl-1-phenyl-1-(1H-tetrazol-1-yl)butan-2-yl]acetamide

2016

In the molecule of the title compound, C14H19N5O, the dihedral angle formed between the tetrazole and phenyl rings is 68.39 (4)°. In the crystal, molecules are linked by N—H...N, C—H...N and C—H...O hydrogen bonds to form two-dimensional networks extending parallel to thebcplane.

tetrazolecrystal structureacetamidebiologyChemistryHydrogen bondPlane (geometry)StereochemistryGeneral MedicineCrystal structureDihedral angle010402 general chemistry010403 inorganic & nuclear chemistrybiology.organism_classification01 natural sciences0104 chemical sciencesCrystalchemistry.chemical_compoundCrystallographyhydrogen bondslcsh:QD901-999TetraTetrazolelcsh:CrystallographyAcetamideIUCrData
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Crystal structure and Hirshfeld surface analysis of (Z)-4-chloro-N′-(4-oxothiazolidin-2-ylidene)benzenesulfonohydrazide monohydrate

2018

The asymmetric unit of the title thiazole derivative containing a sulfonylhydrazinic moiety, C9H8ClN3O3S2·H2O, consists of two independent molecules and two water molecules. The central parts of the molecules are twisted as both the molecules are bent at both the S and N atoms. In the crystal, N—H...N, N—H...O, C—H...O and O—H...O hydrogen-bonding interactions connect the molecules, forming layers parallel to the ab plane. Two-dimensional fingerprint plots associated with the Hirshfeld surface show that the largest contributions to the crystal packing come from O...H/H...O (32.9%) and H...H (22.6%) interactions.

thiazole derivativecrystal structureCrystallography010405 organic chemistryHydrogen bondBent molecular geometryGeneral ChemistryCrystal structure010403 inorganic & nuclear chemistryCondensed Matter PhysicsHydrazide01 natural sciences0104 chemical sciencesCrystalchemistry.chemical_compoundCrystallographychemistryQD901-999hydrogen bondsMoietyHirshfeld surface analysisGeneral Materials SciencePhysics::Chemical PhysicsBenzeneDerivative (chemistry)Acta Crystallographica Section E: Crystallographic Communications
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Simulation studies of electronic transport in a-Si:H thin film solar cells

2009

The thin film solar cells in Hydrogenated Amorphous Silicon (a-Si:H) are attractive for cheaper production and used in ultra low cost, high volume applications but have a relatively lower electronic performance. These limitations are mainly due to properties of the a-Si:H and relies on the production technique. In this study we investigate the physical mechanisms which are on the basis of the electronic transport and their relation with the technological processes. The transport-simulation computer program ATLAS (Silvaco) has been used to examine the role of the mid gap defect density in determining the performance of a-Si:H p-i-n homojunction solar cell.

thin film solar cells Hydrogenated Amorphous Silicon a-Si:H simulation pin diode electronic transport
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Crystal structure of trans-di­chlorido­(4-nitro­aniline-κN 1)(piperidine-κN)platinum(II)

2015

The packing of the title compound features N—H⋯Cl hydrogen bonds and π–π stacking inter­actions, which form one-dimensional chains of mol­ecules parallel to [001] further linked via N—H⋯O inter­actions.

trans-platinum(II) complexescrystal structureHydrogen bondStackingchemistry.chemical_elementNanotechnologyGeneral ChemistryCrystal structureDihedral angleCondensed Matter Physicshydrogen bondingResearch Communicationslcsh:Chemistrychemistry.chemical_compoundCrystallographylcsh:QD1-999chemistryGeneral Materials SciencePiperidineBenzenePlatinumCoordination geometryActa Crystallographica Section E: Crystallographic Communications
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CCDC 706867: Experimental Crystal Structure Determination

2012

Related Article: L.Lopez-Banet, M.D.Santana, G.Garcia, J.Perez, L.Garcia, L.Lezama, M.Liu|2012|Polyhedron|31|575|doi:10.1016/j.poly.2011.10.014

triaqua-(hydrogen tris(35-dimethyl-1H-pyrazol-1-yl)borate)-nickel(ii) bis(4-nitrophenyl) phosphateSpace GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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