Crystal structure, quantum mechanical study and spectroscopic studies of nitrate and perchlorate salts of 3-Chloroaniline (cas 108-42-9), [C6H7ClN]NO3 (I) and [C6H7ClN]ClO4 (II)
-
Add time:08/24/2019 Source:sciencedirect.com
Two new organic-inorganic hybrid compounds, 3-chloroanilinium nitrate (I) and 3-chloanilinium perchlorate (II), have been synthesized by an acid/base reaction at room temperature in the presence of 3-chloroaniline as an organic-structure directing agent and their structures were determined by single crystal X-ray diffraction. Compound I, [C6H7ClN]NO3, crystallizes in the orthorhombic space group Pbca with a = 10.4137(16), b = 9.6232(11), c = 16.059(2) Å, V = 1609.3(4) and z = 8. Full-matrix least-squares refinement converged at R = 0.041 and Rw = 0.121. Compound II, [C6H7ClN]ClO4, belongs to the monoclinic system, space group P21/n with the following parameters: a = 10.684(2), b = 7.2667(12), c = 12.229(2) Å, β = 104.27(2)°, V = 920.1(3) and z = 4. The structure was refined to R = 0.054 and Rw = 0.102.Both salts form anionic parallel layers alternating with thick slabs of [C6H7NCl]+ organic molecules. Charge balance is achieved by the protonated amine which interacts with the inorganic framework through hydrogen bonding. Solid-state 13C CP-MAS NMR spectroscopy is in agreement with the X-ray structures. Ab initio calculations allow the partial attribution of carbon signals to the various atoms of the organic groups. Electronic properties such as HOMO and LUMO energies were studied by Quantum mechanical evaluation by using the B3LYP/6-31+G* method.
We also recommend Trading Suppliers and Manufacturers of 3-Chloroaniline (cas 108-42-9). Pls Click Website Link as below: cas 108-42-9 suppliers
Prev:Dielectric relaxation study of 2 and 3-Chloroaniline (cas 108-42-9) and 2 and 3-methoxyaniline with 1,4-dioxane mixtures using time domain technique
Next:Ultrasonic and photochemical degradation of chlorpropham and 3-Chloroaniline (cas 108-42-9) in aqueous solution) - 【Back】【Close 】【Print】【Add to favorite 】
- Related Information
- Excess molar volumes, speeds of sound and viscosities for binary mixtures of 3-Chloroaniline (cas 108-42-9) with selected di- and tri-chloro substituted benzene at various temperatures: Comparison with Prigogine–Flory–Patterson theory08/26/2019
- Ultrasonic and photochemical degradation of chlorpropham and 3-Chloroaniline (cas 108-42-9) in aqueous solution08/25/2019
- Dielectric relaxation study of 2 and 3-Chloroaniline (cas 108-42-9) and 2 and 3-methoxyaniline with 1,4-dioxane mixtures using time domain technique08/23/2019
- Molecular interactions and theoretical estimation of ultrasonic speeds using scaled particle theory in binary mixtures of 3-Chloroaniline (cas 108-42-9) and 1-alkanols (C6–C10) at different temperatures08/22/2019
- Volumetric, acoustic and spectroscopic properties of 3-Chloroaniline (cas 108-42-9) with substituted ethanols at various temperatures08/21/2019
- Studies of physical properties on molecular interactions in binary liquid mixtures of 3-Chloroaniline (cas 108-42-9) with isomeric butanols at different temperatures08/20/2019
- Thermodynamic properties of binary liquid systems of ethanoic acid, propanoic acid, and butanoic acid with 3-Chloroaniline (cas 108-42-9) as a function of various temperatures08/19/2019
-
Health and Chemical more >
-
Related Products