Assembly of two new hybrid chloride materials with potential NLO properties: Structure elucidation, empirical and computational studies

Ikram Jomaa (1) , Noureddine Issaoui (2) , Thierry Roisnel (3) , Houda Marouani (1)

1 UCAR - Université de Carthage (Tunisie)
2 UM - Université de Monastir - University of Monastir
3 ISCR - Institut des Sciences Chimiques de Rennes

This paper deals with the crystal structure of two new non-centrosymmetric hybrid compounds obtained from an aqueous solution by slow evaporation method and characterized by various techniques mainly single-crystal X-ray diffraction. In the atomic arrangement of 2-methylbenzylammonium chloride (1), the organic cations and the chloride anions are linked to each other via N-H horizontal ellipsis Cl hydrogen bonds; organic cations in zigzag distribution along b-axis in z = 0 and z = 1/2 are also close enough to enable a C-H horizontal ellipsis pi interaction to occur. In 3-methylbenzylammonium chloride (2), the organic cations are linked together by C-H horizontal ellipsis pi interactions and through N-H horizontal ellipsis Cl and C-H horizontal ellipsis Cl hydrogen bonds to form a two-dimensional network. To support experimental results, DFT calculations have been accomplished via the B3LYP method and 6-311++G(d,p) basis set on molecular geometry, vibrational, and electronic properties. The non-covalent interactions were studied 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.

Mots clés: 2-methylbenzylamine; 3-methylbenzylamine; X-ray diffraction; Hirshfeld surface; DFT calculations; NLO

Domaines: Chimie

Ikram Jomaa, Noureddine Issaoui, Thierry Roisnel, Houda Marouani. Assembly of two new hybrid chloride materials with potential NLO properties: Structure elucidation, empirical and computational studies. Journal of the Iranian Chemical Society, 2022, 19 (6), pp.2527-2542. ⟨10.1007/s13738-021-02469-5⟩. ⟨hal-03553227⟩