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open access

Crystal structure of (3E,5E)-3,5-bis­[4-(di­ethyl­aza­nium­yl)benzyl­idene]-1-methyl-4-oxopiperidin-1-ium trichloride dihydrate: a potential biophotonic material

Description: Article provides a detailed description of the crystal structure of (3E,5E)-3,5-bis­­[4-(di­ethyl­aza­nium­yl)benzyl­­idene]-1-methyl-4-oxopiperidin-1-ium trichloride dihydrate
Date: November 21, 2015
Creator: Nesterov, Volodymyr V.; Zakharov, Lev N.; Nesterov, Vladimir N. & Shulaev, Vladimir
open access

Crystal structure of bis­(aceto­nitrile-κN)(4,4′-di-tert-butyl-2,2′-bi­pyridine-κ2N,N′)platinum(II) bis­(tetra­fluorido­borate) packing as head-to-head dimers

Description: Article discusses the crystal structure of a platinum(II) supra­molecular building block, [Pt(dbbpy)(NCCH3)2](BF4)2 (dbbpy = 4,4′-di-tert-butyl-2,2′-bi­pyridine, C18H24N2).
Date: April 24, 2018
Creator: Joseph, Chris; Nesterov, Vladimir N. & Smucker, Bradley W.
open access

Some numerical analyses on the solubility of vanillin in Carbitol® + water solvent mixtures

Description: This article reports solubility values of vanillin (component 3) in 2-(2-ethoxyethoxy)ethanol (Carbitol®, component 1) + water (component 2) mixtures at five temperatures from 298.15 to 318.15 K correlated with the Jouyban-Acree model combined with van't Hoff or Apelblat equations, and obtains models in second degree regarding the mixtures compositions.
Date: May 25, 2015
Creator: Martínez, Fleming; Jouyban, Abolghasem & Acree, William E. (William Eugene)
open access

Excited State Charge Separation in Solution and in Electropolymerized Films of Terthiophene-Fullerene Dyad and Phenothiazine-Terthiophene-Fullerene Triad

Description: This article reports synthesis, X-ray structure and excited state events occurring in a terthiophene-C₆₀ dyad (TT-C₆₀), and a phenothiazine-terthiophene-C₆₀ triad (PTZ-TT-C₆₀).
Date: December 23, 2016
Creator: Bodenstedt, Kurt; Lim, G. N.; Vdouychenko, Mark; Estrada, Tania; Subbaiyan, Navaneetha K.; Nesterov, Vladimir N. et al.
open access

Crystal structure of bis(acetonitrile-𝖪N)(4,4'-di-tert-butyl-2,2'-bipyridine-𝖪²N,N')platinum(II) bis(tetra-fluoridoborate) packing as head-to-head dimers

Description: This article describes the crystal structure of a platinum(II) supramolecular building block, [Pt-(dbbpy)NNCCH₃)₂](BF₄)₂ (dbbpy = 4,4'-di-tert-butyl-2,2'-bipyridine, C₁₈H₂₄N₂).
Date: April 16, 2018
Creator: Joseph, Chris; Nesterov, Vladimir N. & Smucker, Bradley W.
open access

Application of a General Computer Algorithm Based on the Group-Additivity Method for the Calculation of Two Molecular Descriptors at Both Ends of Dilution: Liquid Viscosity and Activity Coefficient in Water at Infinite Dilution

Description: This paper presents the application of a commonly used computer algorithm based on the group-additivity method for the calculation of the liquid viscosity coefficient at 293.15 K and the activity coefficient at infinite dilution in water at 298.15 K or organic molecules.
Date: December 21, 2017
Creator: Naef, Rudolf & Acree, William E. (William Eugene)
open access

The Melatonin Conformer Space: Benchmark and Assessment of Wave Function and DFT Methods for a Paradigmatic Biological and Pharmacological Molecule

Description: This article describes reference quality conformational energies for the 52 unique conformers of melatonin by means of explicitly correlated ab initio methods as well as the ccCA composite method.
Date: February 4, 2013
Creator: Fogueri, Uma R.; Kozuch, Sebastian; Karton, Amir & Martin, Jan M. L.
open access

Bioinspired Hydrogenase Models: The Mixed-Valence Triiron Complex [Fe₃(CO)₇(μ-edt)₂] and Phosphine Derivatives [Fe₃(CO)₇−ₓ(PPh₃)ₓ(μ-edt)₂] (x = 1, 2) and [Fe₃(CO)₅(κ²‑diphosphine)(μ- edt)₂] as Proton Reduction Catalysts

Description: This article describes the preparation and structural characterization of the mixed-valence triiron complexes.
Date: March 5, 2013
Creator: Rahaman, Ahibur; Ghosh, Shishir; Unwin, David G.; Basak-Modi, Sucharita; Holt, Katherine B.; Kabir, Shariff E. et al.
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