Crystallographic Data.63. 4,6-Dinitroresorcinol

McCrone, Walter C.; Corvin, I.

doi:10.1021/ac60072a046

Cited by 12 publications

(7 citation statements)

References 9 publications

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“…Another example that comes to mind is anthranilic acid ( o -aminobenzoic acid), one of the few compounds for which both a neutral ( 2a ) and zwitterionic ( 2b ) form in the same crystal system have been reported . The question whether such molecules form cocrystals or salts is an important one , with a direct impact on the design of crystalline pharmaceutics, and we refer the reader to the available references.…”

Section: Resultsmentioning

confidence: 99%

Accurate Hydrogen Positions in Organic Crystals: Assessing a Quantum-Chemical Aide

Deringer

Hoepfner

Dronskowski

2012

Crystal Growth & Design

106

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Organic molecules crystallize in manifold structures. The last few decades have seen the rise of high-resolution X-ray diffraction techniques that make the structures of even the most complex crystals easily accessible. Still, an intrinsic challenge lies in assigning hydrogen atoms’ positions from X-ray experiments alone. Quantum chemistry plays a fruitful, complementary role here, and so ab initio optimization techniques for organic crystals are on the rise as well. In this context, we review and evaluate a popular ab initio strategy based on plane-wave density-functional computations, namely, selectively relaxing H positions in an otherwise fixed cell. Our data show that such-optimized C–H, N–H, O–H, and B–H bond lengths coincide well with results from neutron diffractionthe experimental technique that sets the “gold standard” for H positions in molecular crystals but which is far less easily available. We have thus justified the use of a quantum-chemical aide with a broad variety of possible applications.

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Section: Resultsmentioning

confidence: 99%

Accurate Hydrogen Positions in Organic Crystals: Assessing a Quantum-Chemical Aide

Deringer

Hoepfner

Dronskowski

2012

Crystal Growth & Design

106

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“…For a given Q, the mass of deposited PoAP was estimated using Faraday law, considering a value of 2 for n and 109 for o-aminophenol molecular weight. Assuming a value of about 1.30 g cm À 3 for PoAP density at 20 8C (oaminophenol density at 20 8C is 1.283 g cm À 3 [41]), and the geometric area of GC electrode as 0.0707 cm 2 , the PoAP film thickness can easily be calculated. A mean value of 0.52 AE 0.02 mm was obtained for polymer film thickness when Q is 120 AE 5 mC cm À 2 , the charge corresponding to 200 scans in potentiodynamic and/or to 30 min in potentiostatic method respectively.…”

Section: Electrode Preparationmentioning

confidence: 99%

Electrocatalytic Oxidation of Methanol at Lower Potentials on Glassy Carbon Electrode Modified by Platinum and Platinum Alloys Incorporated in Poly(o‐Aminophenol) Film

Golabi

Nozad

2003

Electroanalysis

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The electrocatalytic oxidation of methanol at a glassy carbon electrode modified by a thin film of poly(oaminophenol) (PoAP) containing Pt, Pt-Ru and Pt-Sn microparticles has been investigated using cyclic voltammetry as analytical technique and 0.10 M perchloric acid as supporting electrolyte. It has been shown that the presence of PoAP film increases considerably the efficiency of deposited Pt microparticles toward the oxidation of methanol. The catalytic activity of Pt particles is further enhanced when Ru or specially Sn is co-deposited in the polymer film. The effects of various parameters such as the thickness of polymer film, concentration of methanol, medium temperature as well as the long term stability of modified electrodes have also been investigated.

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“…The Armour Research Foundation continues its monthly publication of crystallographic data. The following compounds have appeared since the last review: 2-methylnaphthaIene (4), pimelic acid (5), benzalaminophenol (6), ally] thiourea (7), 0aminophenol (8), zinc acetate dihydrate (9), 2-mercaptobenzothiazole (10), 7-chlorocyclohexane (11), o-aminobenzene (12), uranvl nitrate hexahydrate (13), sulfasuxidine (14), dimethylglyoxime (15), 2,4,6-trinitrotoluene (16), irans-stilbene (239), uracil (141), vanillin (240), antabuse (tetraethyl thiuram disulfide) (146), /3-alanine (214), acetoacetanilide (215), cyclotrimethylene trinitramine (RDX) (241), s/ynt-diphenylurea (242), unsym-diphenylurea (242), potassium perchlorate (242), cyclotetramethylene tetranitramine (HMX) (243), phenylacetic acid (147), potassium permanganate (244), aureomvcin hydrochloride (216), nitroguanidine (245), xanthotoxin (209), tetrazole (257), sodium stannate (210), sodium metaborate dihydrate (211), chrysene (212), di-p-tolyl selenium dibromide (289), 1,8-dinitronaphthalene (246), tetrachlorophthalic anhydride (247), cisterpinol hydrate (248), as-terpinol (249), A'-phenyl-2-naphthylamine (250), lanthanum oxalate decahydrate (142), ethylene dinitroamine (251), 2,4,6,2',4',6'-hexanitrodiphenylamine (252), ßacetylphenylhydrazine (388), phthalic anhydride (389) zylsuccinate (213), 1,5-diphenyl carbohydrazide (390), l,-threonine (75), pseudotropine (76), DL-mandelic acid (332), 2,4-dinitrophenol (259), and 4,6-dinitroresorcinol (256).…”

Section: Photomicrographymentioning

confidence: 99%