A proton transfer compound template phenylethylamine Synthesis, a collective experimental and theoretical investigations

Sofian Gatfaoui (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

Synthesis, crystalline architecture, vibrational spectroscopy, thermal analysis, electrical behavior and detailed theoretical DFT studies has been reported for the new inorganic-organic hybrid material phenylethylammonium trioxonitrate with general chemical formula (C6H5(CH2)(2)NH3)NO3 (PEAN). The determination of crystal structures plays a significant to understanding weak, intra and intermolecular, interactions that great influence crystal packing. PEAN has been crystallized to the monoclinic system with space group P2(1)/c and the network parameters obtained are a = 5.9497(8) angstrom, b = 20. 494(3) angstrom, c = 8.4528(11) angstrom, beta = 113. 812(8)degrees, V = 942.9(2) angstrom(3) and Z = 4. The atomic arrangement of the PEAN compound can be described by 3D framework. The organic cations are linked to the nitrate anions by means of an assortment of N-H center dot center dot center dot O hydrogen bonding trapped in layers at y = 1/4 and 3/4. These layers are interrelated via C-H center dot center dot center dot pi interactions involving organic cations, an infinite chain are consequently created along the c-axis. Hirshfeld surfaces and 2D fingerprint plots estimate the weak intermolecular interactions accountable for the generation of crystal packing. The structural propriety and vibrational spectral analyze of PEAN have been investigated by using DFT calculations at B3LYP/6-311++G(d,p) level of theory. Intermolecular interactions were studied by NBO and AIM analyses. Thermal analysis (TG-DTA and DSC) and dielectric conductivity was also investigated. These measurements were realized to discuss the observed phase transition mechanism in the vicinity of 340 K.

Mots clés: Dielectric conductivity; Crystal structure; Hirshfeld surface analysis; AIM; NBO

Domaines: Matériaux; Cristallographie

Sofian Gatfaoui, Noureddine Issaoui, Thierry Roisnel, Houda Marouani. A proton transfer compound template phenylethylamine Synthesis, a collective experimental and theoretical investigations. Journal of Molecular Structure, 2019, 1191, pp.183-196. ⟨10.1016/j.molstruc.2019.04.093⟩. ⟨hal-02149785⟩