Author
Nourredine Benali-Cherif
Other affiliations: University of Bouira
Bio: Nourredine Benali-Cherif is an academic researcher from École Normale Supérieure. The author has contributed to research in topics: Hydrogen bond & Crystal structure. The author has an hindex of 10, co-authored 58 publications receiving 320 citations. Previous affiliations of Nourredine Benali-Cherif include University of Bouira.
Papers published on a yearly basis
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TL;DR: In this paper, the new crystal structure of 2-carboxy-4methylanilinium chloride monohydrate was determined by X-ray diffraction and refined using three different electron-density models.
Abstract: The new crystal structure of 2-carboxy-4-methylanilinium chloride monohydrate was determined by X-ray diffraction and refined using three different electron-density models. In the first model, the ELMAM2 multipolar electron-density database was transferred to the molecule. Theoretical structure factors were also computed from periodic density functional theory calculations and yielded, after multipolar-atoms refinement, the second charge-density model. An alternative electron-density modelling, based on spherical atoms and additional charges on the covalent bonds and electron lone-pair sites, was used in the third model in the refinement versus the theoretical data. The crystallographic refinements, structural properties, electron-density distributions and molecular electrostatic potentials obtained from the different charge-density models were compared. As the number of variables refined in the different models is the same, the R factor is a good indicator of refinement quality. The R factor is best for multipolar modelling, presumably because of the greater flexibility and larger number of parameters to model the electron density compared to the spherical-charges model. The electrostatic potentials around the molecule show a high correlation coefficient between the three models.
28 citations
TL;DR: In this article, for the first time in authors knowledge, results on third order nonlinear optical susceptibilities from a series of natural pigments extracted from spinach were reported in-situ at 532 nm wavelength using degenerate four wave mixing technique (DFWM).
27 citations
TL;DR: The crystal structure of a polymorph of 4-aminobenzoic acid (PABA), C7H7NO2, at 100 K is noncentrosymmetric, as opposed to centrosymetric in the structures of the other known polymorphs.
Abstract: The crystal structure of a polymorph of 4-aminobenzoic acid (PABA), C7H7NO2, at 100 K is noncentrosymmetric, as opposed to centrosymmetric in the structures of the other known polymorphs. The two crystallographically independent PABA molecules form pseudocentrosymmetric O—H⋯O hydrogen-bonded dimers that are further linked by N—H⋯O hydrogen bonds into a three-dimensional network. The benzene rings stack in the b direction. The CO2 moieties are bent out slightly from the benzene ring plane.
21 citations
TL;DR: In this article, the structural conformers, optimized geometric parameters, normal mode frequencies and corresponding vibrational assignments of the copper complex were examined by means of the density functional theory (DFT) method, the Becke-3-Lee-Yang-Parr (B3LYP) functional, the 6-311+G(3df,p) and lanl2dz basis sets.
19 citations
TL;DR: In this article, two quinolinium semi-organic compounds of formula (C 9 H 8 N ) 2 + SO 4 2 -, H 2 O (I) (bis-quinolinium sulphate monohydrate) and ( C 9 H8 N ) + · NO 3 - (II) (quinoline nitrate) have been synthesized and characterized by UV-Vis absorption spectroscopy, nonlinear optical (NLO) measurements and by single crystal X-ray diffraction.
16 citations
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TL;DR: The new automated iterative Hirshfeld atom refinement method is explained and validated through comparison of structural models of Gly–l-Ala obtained from synchrotron X-ray and neutron diffraction data at 12, 50, 150 and 295 K.
165 citations
TL;DR: In this paper , a multifunctional interfacial material, biguanide hydrochloride (BGCl), is introduced between tin oxide (SnO2 ) and perovskite to enhance electron extraction, as well as the crystal growth of the perovsite.
Abstract: Interfacial modification, which serves multiple roles, is vital for the fabrication of efficient and stable perovskite solar cells. Here, a multifunctional interfacial material, biguanide hydrochloride (BGCl), is introduced between tin oxide (SnO2 ) and perovskite to enhance electron extraction, as well as the crystal growth of the perovskite. The BGCl can chemically link to the SnO2 through Lewis coordination/electrostatic coupling and help to anchor the PbI2 . Better energetic alignment, reduced interfacial defects, and homogeneous perovskite crystallites are achieved, yielding an impressive certified power conversion efficiency (PCE) of 24.4%, with an open-circuit voltage of 1.19 V and a drastically improved fill factor of 82.4%. More importantly, the unencapsulated device maintains 95% of its initial PCE after aging for over 500 h at 20 °C and 30% relative humidity in ambient conditions. These results suggest that the incorporation of BGCl is a promising strategy to modify the interface and control the crystallization of the perovskite, toward the attainment of highly efficient and stable perovskite solar cells as well as other perovskite-based electronics.
137 citations