Synthesis, X-ray structural, Hirshfeld surface analysis, FTIR, MEP and NBO analysis using DFT study of a 4-chlorobenzylammonium nitrate (C 7 ClH 9 N) + (NO 3 ) –

Hakiri, Rihab; Ameur, Iness; Abid, Saba; Derbel, Najoua

doi:10.1016/j.molstruc.2018.03.068

Cited by 43 publications

(10 citation statements)

References 17 publications

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“…The O-N-O angles are in the range of 118.8 (4)-121.1 (4) . These bond lengths and angles are in good agreement with those observed in similar compounds (Blerk & Kruger, 2009;Gatfaoui et al, 2017;Hakiri et al, 2018). The cyclohexane ring of the organic cation adopts a chair conformation with the methylammonium substituents in the equatorial positions and the two terminal ammonium groups in a trans conformation (Fig.…”

Section: Structural Commentarysupporting

confidence: 89%

Crystal structure, Hirshfeld surface analysis and energy framework calculation of the first oxoanion salt containing 1,3-cyclohexanebis(methylammonium): [3-(azaniumylmethyl)cyclohexyl]methanaminium dinitrate

Chebbi

Mezrigui

Jomaa

et al. 2018

Acta Crystallogr E Cryst Commun

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Section: Structural Commentarysupporting

confidence: 89%

Crystal structure, Hirshfeld surface analysis and energy framework calculation of the first oxoanion salt containing 1,3-cyclohexanebis(methylammonium): [3-(azaniumylmethyl)cyclohexyl]methanaminium dinitrate

Chebbi

Mezrigui

Jomaa

et al. 2018

Acta Crystallogr E Cryst Commun

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“…There are two bands centered at 565 and 525 cm –1 , which are representative of five- and six-membered rings of T–O–T (T = Si or Al) vibrations of beta zeolite, implying that beta zeolite is preserved in the samples . The appearance of bands at 1150 and 1050 cm –1 relate to PO and NO 3 – , respectively, signifying the probable contribution of those species on the HSi@BEA support. − The band at 1170 cm –1 was ascribed to asymmetrical stretching vibrations of Si–O–Si or Si–O–P bonds. To determine the desilication and/or dealumination of the zeolite framework for determining the accurate the catalysts’ structure, the Gaussian peak areas of the above-mentioned bands (1230, 1170, 1150, 1084, and 1050 cm –1 ) are summarized in Figure C.…”

Section: Resultsmentioning

confidence: 97%

Influence of Nitrate and Phosphate on Silica Fibrous Beta Zeolite Framework for Enhanced Cyclic and Noncyclic Alkane Isomerization

et al. 2020

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Phosphate and nitrate were loaded on silica BEA (P/HSi@BEA and N/HSi@BEA), which is fibrously protonated by the impregnation method for n-hexane and cyclohexane isomerization. The characterization analysis specified the removal of tetrahedral aluminum atoms in the framework, which was triggered by the existence of phosphate and nitrate groups in the catalyst. The exchanged role of Si(OH)Al to P–OH as active acidic sites in the P/HSi@BEA catalyst reduced its acidic strength, which was confirmed by the FTIR results. Lewis acidic sites of P/HSi@BEA performance are a significant part in the generation of high protonic acid sites, as proven by the in situ ESR study. However, FTIR evacuation and 27Al NMR revealed that the reduction in the amount of extraframework Al (EFAl) is due to its interaction with the nitrate group on the outside of the catalyst surface. The N/HSi@BEA catalyst exhibited high acidic strength because of the existence of more Si(OH)Al, which was initiated during the nitrate-incorporation process. Of significance is that the catalytic performance of n-hexane isomerization in the presence of hydrogen reached 50.3% product isomer yield at 250 °C, which might be ascribed to the presence of P–OH active sites that are responsible for accepting electrons, forming active protonic acid sites. NO3–EFAl interaction induced the formation of Brønsted acid sites, and higher mesopore volume favors the production of cyclohexane isomers up to 48.4% at 250 °C. This fundamental study exhibits that significant interactions given by such phosphate and nitrate groups with the unique silica fibrous BEA support could enhance isomerization, which contributes to the high quality of fuel.

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“…With this map, it is possible to determine the electrophilic attack and the direction of nucleophilic reactions, the hydrogen bond affinity and many molecular sensitivities. Different color codes are used when performing the MEP analysis of the molecule [55]. Here, red, blue and green colors are used and delocalization of the colors according to the electronic density.…”

Section: Molecular Electrostatic Potential Surfacementioning

confidence: 99%

“…The natural bond orbital analysis is explored in the study of the interaction between intramolecular and intermolecular interactions with charge transfer and conjugate interactions in both full and virtual orbital spaces [55][56][57][58]. NBO analysis was performed at DFT/B3LYP/6-31 G (d, p) with Gaussian version.…”

Section: Natural Bond Orbital (Nbo) Analysismentioning

confidence: 99%

Synthesis, spectral characterization and DFT calculations of novel macro MADIX agent: mechanism of addition-fragmentation reaction of xanthate compound

2020

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In this study, the macromolecular design was performed via interchange of xanthates (MADIX) polymerization. The macro RAFT/MADIX agent containing the structure of polytetrahydrofuran (PTHF) (average Mn ~ 1000 g/mol) was synthesized to use in the polymerization. PS-b-PTHF-b-PS triblock copolymer was obtained by styrene-controlled radical polymerization using the RAFT/MADIX agent. The plot of ln [M] o /[M] versus monomer concentration versus polymerization time exhibits first-order kinetic behavior. Block copolymer formation has a controlled character. The formation of the narrow molecular weight polymer controlled by the styrene's RAFT/MADIX polymerization is confirmed by the increase in the polymerization time of the molecular weight. The results are in good agreement with theoretical values. Block copolymers having a narrow molecular weight distribution and a predetermined average molecular weight have been obtained using this polymerization process. The synthesized RAFT/MADIX agents, polymer, and copolymers were characterized by NMR and FT-IR spectroscopy, GPC, and differential scanning calorimetry. Based on the vibration analysis, the thermodynamic properties of the compound were also calculated. Optimized structure, frontier molecular orbitals (HOMO and LUMO) and global reactivity descriptors were analyzed by DFT calculations. As a result of the DFT study with trimer and hexamer; although the chain length is increased, the energy parameters obtained are very proximate to each other.

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Synthesis, X-ray structural, Hirshfeld surface analysis, FTIR, MEP and NBO analysis using DFT study of a 4-chlorobenzylammonium nitrate (C 7 ClH 9 N) + (NO 3 ) –

Cited by 43 publications

References 17 publications

Crystal structure, Hirshfeld surface analysis and energy framework calculation of the first oxoanion salt containing 1,3-cyclohexanebis(methylammonium): [3-(azaniumylmethyl)cyclohexyl]methanaminium dinitrate

Crystal structure, Hirshfeld surface analysis and energy framework calculation of the first oxoanion salt containing 1,3-cyclohexanebis(methylammonium): [3-(azaniumylmethyl)cyclohexyl]methanaminium dinitrate

Influence of Nitrate and Phosphate on Silica Fibrous Beta Zeolite Framework for Enhanced Cyclic and Noncyclic Alkane Isomerization

Synthesis, spectral characterization and DFT calculations of novel macro MADIX agent: mechanism of addition-fragmentation reaction of xanthate compound

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