Structure cristalline du benzimidazole, C7N2H6: comparaison des résultats de deux études indépendantes

Escande, Aude; Galigné, J. L.

doi:10.1107/s0567740874005528

Cited by 63 publications

(31 citation statements)

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“…From the X-ray analyses, the lattice parameters have been calculated and they are: a = The observed data are in good agreement with previous determinations [5]. The title compound crystallizes in orthorhombic crystal system (space group: Pna2 1 ) with four molecules in each unit cell.…”

Section: Resultssupporting

confidence: 58%

Crystallization of benzimidazole by solution growth method and its characterization

Vijayan

Bhagavannarayana

Kanagasekaran

et al. 2006

Cryst. Res. Technol.

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The potential organic NLO crystal of benzimidazole (BMZ) has been successfully grown by slow evaporation solution growth technique at room temperature. The crystalline perfection has been verified by High resolution X-ray diffraction (HRXRD) analysis. The very low angle boundary obtained for this solutiongrown specimen may be attributed to the segregation of solvent molecules (methanol), which were entrapped within the crystal during growth. The laser damage threshold has been measured by using high intensity Qswitched Nd:YAG laser. The observed value is greater than that of KDP and lesser than that of melt grown benzimidazole. The NLO efficiency has been determined and it is compared with the KDP crystal. The thermal behaviour has been assessed by TG/DTA analysis.

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Section: Resultssupporting

confidence: 58%

Crystallization of benzimidazole by solution growth method and its characterization

Vijayan

Bhagavannarayana

Kanagasekaran

et al. 2006

Cryst. Res. Technol.

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“…Reaction with ClCN generates islands [24] on the (100)-face of benzimidazole (5 a) because there is efficient shielding of all the nitrogen functions on that face, as the crystal packing [25] indicates ( Figure 1). Therefore, the reaction cannot start on (100) except at defect sites.…”

Section: Resultsmentioning

confidence: 95%

“…It is highly gratifying Figure 1. Space-filling stereoscopic view onto the (100)-face of 5 a (Pna2 1 ) [25] showing the shielding of the functional groups; N atoms are shaded. to see that it is the crystal packing that determines the reactivity which manifests itself in the long-range molecular movements.…”

Section: Resultsmentioning

confidence: 99%

Quantitative Gas-Solid Reactions with ClCN and BrCN: Synthesis of Cyanamides, Cyanates, Thiocyanates, and Their Derivatives

1998

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Gas ± solid reaction techniques allow quantitative cyanations with ClCN and BrCN. Three primary and four secondary cyanamides, a cyanimide, four cyanates, and four thiocyanates were all prepared as solids in 100 % yield from solid anilines, benzimidazoles, imides, phenolates, and thiolates, respectively. Intramolecular solidstate reactions of cyanated o-aminophenol and of cyanated hydrazides gave heterocyclic compounds. When comparable reactions were performed in solution the reported product yields were considerably less than 100 % in all cases. The reasons for the success of the environmentally benign solid-state syntheses are discussed in terms of phase rebuilding, phase transformation, and crystal disintegration. Atomic force microscopy (AFM) of selected systems indicates the occurrence of long-range molecular movements which are governed by the crystal packing. This is evident from the obvious correlations between the molecular movements and the known crystal packing data. A new type of geometric surface feature, a rectangular and a rhombic depression which resembles a swimming-pool basin, was found in the cyanation of o-aminophenol and benzohydrazide.

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“…26 The previous structures of these compounds were determined in the 1973-1974 period. 27,28 The old benzimidazole polymorph (α) is stable while the new polymorph (β) is metastable at room temperature. In both polymorphs, benzimidazole molecules are connected into polymeric chains via N-H···N hydrogen bonds (HBs).…”

Section: Resultsmentioning

confidence: 99%

A theoretical study of the parent NH-benzazoles (benzimidazoles, indazoles and benzotriazoles): geometries, energies, acidity and basicity, NMR properties and molecular electrostatic potentials

Alkorta¹,

Sánchez‐Sanz²,

Trujillo³

et al. 2012

Arkivoc

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The three parent NH-benzazoles, benzimidazole, indazole and benzotriazole, have been studied theoretically at the B3LYP/6-311++G(d,p) level. Optimized geometries have been compared with those obtained by X-ray crystallography, energies with studies about tautomerism, acidbase properties with pK a s, and chemical shifts with those reported in the literature. As aromaticity probe, Schleyer's Nuclear Independent Chemical Shifts (NICS) were used and represented in two 3D isosurfaces of the electron density.

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Structure cristalline du benzimidazole, C7N2H6: comparaison des résultats de deux études indépendantes

Cited by 63 publications

References 1 publication

Crystallization of benzimidazole by solution growth method and its characterization

Crystallization of benzimidazole by solution growth method and its characterization

Quantitative Gas-Solid Reactions with ClCN and BrCN: Synthesis of Cyanamides, Cyanates, Thiocyanates, and Their Derivatives

A theoretical study of the parent NH-benzazoles (benzimidazoles, indazoles and benzotriazoles): geometries, energies, acidity and basicity, NMR properties and molecular electrostatic potentials

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