Vibrational dynamics of hydrogen‐bonded HCN complexes with OH and NH acids: Computational DFT systematic study

Alía, J. M.; Edwards, Howell G. M.

doi:10.1002/qua.21235

Cited by 15 publications

(2 citation statements)

References 70 publications

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“…EPN proved also a reliable reactivity index for chemical reactions 31, 32. The electrostatic potential at nuclei found recently further successful applications as a reactivity descriptor and provided solutions to various chemical problems 35–45…”

Section: Kinetic Experiments and Theoretical Computationsmentioning

confidence: 99%

Thermally Stable Porous Hydrogen‐Bonded Coordination Networks Displaying Dual Properties of Robustness and Dynamics upon Guest Uptake

Jiang

Lan

et al. 2010

Chemistry A European J

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Two series of microporous lanthanide coordination networks of the general formula, {[Ln(ntb)Cl(3)] x xH(2)O}(n) (series 1: monoclinic C2/c, Ln = Sm and Tb; series 2: hexagonal P3(1)/c, Ln = Sm and Eu; ntb = tris(benzimidazol-2-ylmethyl)amine, x = 0-4) have been synthesized and characterized by IR, elemental analyses, thermal gravimetry, and single-crystal and powder X-ray diffraction methods. In both series, the monomeric [Ln(ntb)Cl(3)] coordination units are consolidated by N-H...Cl or C-H...Cl hydrogen bonds to sustain three-dimensional (3D) networks. However, the different modes of hydrogen bonding in the two series lead to crystallization of the same [Ln(ntb)Cl(3)] monomers in different forms (monoclinic vs. hexagonal), consequently giving rise to distinct porous structures. The resulting hydrogen-bonded coordination networks display high thermal stability and robustness in water removal/inclusion processes, which was confirmed by temperature-dependent single-crystal-to-single-crystal transformation measurements. Adsorption studies with H(2), CO(2), and MeOH have been carried out, and reveal distinct differences in adsorption behavior between the two forms. In the case of MeOH uptake, the monoclinic network shows a normal type I isotherm, whereas the hexagonal network displays dynamic porous properties.

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Section: Kinetic Experiments and Theoretical Computationsmentioning

confidence: 99%

Thermally Stable Porous Hydrogen‐Bonded Coordination Networks Displaying Dual Properties of Robustness and Dynamics upon Guest Uptake

Jiang

Lan

et al. 2010

Chemistry A European J

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“…[18] 2.2. IR and Raman Spectra 2-Hydroxybut-3-enenitrile 3 and 2-hydroxybut-3-ynenitrile 4 have never been studied by infrared spectroscopy and no full study hasb een reported for the simplest derivative 1 and lactonitrile 2.T heoretical calculations [19] and some studies in am atrix [6,20] have, however, been reported for compound 1.…”

Section: Uv Photoelectron Spectramentioning

confidence: 99%

The Electronic Structure of Some Cyanohydrins—A Spectroscopically Under‐Investigated Family of Compounds

et al. 2015

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Cyanohydrins are usually formed by addition of hydrogen cyanide to aldehydes or ketones while the elimination of HCN from cyanohydrins is easily observed upon heating. The low thermal stability of these highly boiling compounds leads to difficult studies in the gas phase where partial or complete decomposition is usually observed. Consequently, the reported physicochemical properties of such compounds in the gas phase are still scarce. Keeping with this, four simple cyanohydrins, the glycolonitrile and methyl, vinyl and ethynyl derivatives, have been selected. These are possible candidates for the Interstellar Medium, where the corresponding aldehydes and HCN have been detected, and could have played an important role in prebiotic chemistry, as already proposed for some of them. Three well-suited spectroscopic techniques, namely, UV photoelectron, infrared, and Raman spectroscopies, in tandem with quantum calculations, have been chosen for the structure analysis. Photoelectron spectroscopy, successfully performed with gaseous compounds, provides the first comparative study on cyanohydrins in the gas phase.

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Einfacher Zugang zu α‐Fluoralkylammoniumsalzen

Baxter

Haiges

2015

Angewandte Chemie

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Eine Serie neuartiger α‐Fluoralkylammoniumsalze wurde aus den entsprechenden Cyanverbindungen durch Reaktion mit wasserfreiem HF hergestellt. Raumtemperaturbeständige Trifluormethylammoniumsalze wurden in quantitativer Ausbeute durch eine einfache Reaktion aus den kommerziell verfügbaren Ausgangsverbindungen BrCN und ClCN erhalten. Die neuen Kationen [CF3CF2NH3]+, [HCF2CF2NH3]+ und [(NH3CF2)2]2+ wurden aus HF und CF3CN, HCF2CN bzw. (CN)2 hergestellt. Die genannten fluorierten Ammoniumkationen wurden als bei Raumtemperatur stabile [AsF6]−‐ und/oder [SbF6]−‐Salze isoliert und durch multinukleare NMR‐ sowie Schwingungsspektroskopie charakterisiert. Die Salze [HCF2NH3][AsF6] und [CF3NH3][Sb2F11] wurden zusätzlich durch ihre Röntgenkristallstrukturen charakterisiert.

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Vibrational dynamics of hydrogen‐bonded HCN complexes with OH and NH acids: Computational DFT systematic study

Cited by 15 publications

References 70 publications

Thermally Stable Porous Hydrogen‐Bonded Coordination Networks Displaying Dual Properties of Robustness and Dynamics upon Guest Uptake

Thermally Stable Porous Hydrogen‐Bonded Coordination Networks Displaying Dual Properties of Robustness and Dynamics upon Guest Uptake

The Electronic Structure of Some Cyanohydrins—A Spectroscopically Under‐Investigated Family of Compounds

Einfacher Zugang zu α‐Fluoralkylammoniumsalzen

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