Insight into non-covalent interactions in a tetrachlorocadmate salt with promising NLO properties: Experimental and computational analysis
| Autor: | Houda Marouani, Thierry Roisnel, Ikram Jomaa, Noureddine Issaoui |
|---|---|
| Přispěvatelé: | Université de Carthage - University of Carthage, Université de Monastir - University of Monastir (UM), Institut des Sciences Chimiques de Rennes (ISCR), Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Université de Rennes 1 (UR1), Université de Rennes (UNIV-RENNES)-Université de Rennes (UNIV-RENNES)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées (INSA), Tunisian Ministry of Higher Education and Scientific Research, MHE and SR: 2068977, Université de Rennes (UR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS) |
| Jazyk: | angličtina |
| Rok vydání: | 2021 |
| Předmět: |
Cd(II) complex
Crystal structure 010402 general chemistry DFT calculations NLO 01 natural sciences Analytical Chemistry Inorganic Chemistry symbols.namesake Non-covalent interactions AIM [CHIM]Chemical Sciences Spectroscopy chemistry.chemical_classification 010405 organic chemistry Chemistry Hydrogen bond Hirshfeld surface Organic Chemistry 0104 chemical sciences X-ray diffraction Crystallography Molecular geometry symbols Orthorhombic crystal system van der Waals force Hybrid material Single crystal |
| Zdroj: | Journal of Molecular Structure Journal of Molecular Structure, Elsevier, 2021, 1242, pp.130730. ⟨10.1016/j.molstruc.2021.130730⟩ Journal of Molecular Structure, 2021, 1242, pp.130730. ⟨10.1016/j.molstruc.2021.130730⟩ |
| ISSN: | 0022-2860 |
| DOI: | 10.1016/j.molstruc.2021.130730⟩ |
| Popis: | International audience; This paper deals with the crystal structure of the new non-centrosymmetric organic-inorganic hybrid material, (C6H14N)2[CdCl4]. Single crystal X-ray diffraction analysis shows that this compound crystallizes in the orthorhombic system, with the space group Cmc21 and the following parameters a = 27.257 (2) Å, b = 8.3560 (6) Å, c = 7.8872 (5) Å, V = 1796.4 (2) Å3 and Z = 4. The structure provides a new interesting example of infinite inorganic chains of [CdCl5]n following the c→ crystallographic direction. The monoprotonated cyclohexylammonium cations are linked to the anions via electrostatic, multiple bifurcated N—H…Cl hydrogen bonds and van der Waals interactions. To support experimental results, DFT calculations have been accomplished via the B3LYP method with 6–311++G(d,p) and LANL2DZ basis set on molecular geometry, vibrational and electronic properties. The non-covalent interactions were studied through AIM and RDG analysis and quantitatively using the Hirshfeld surfaces (HS) associated with 2D fingerprint plots. The NLO properties have been also investigated by DFT and compared to the urea reference |
| Databáze: | OpenAIRE |
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