Synthesis, Crystal Structure, DFT Theoretical Calculationand Physico-Chemical Characterization of a New Complex Material (C 6 H 8 Cl 2 N 2 ) 2 [Cd 3 Cl 10 ] · 6H 2 O

: The chemical preparation, crystal structure, Hirshfeld surface analysis and spectroscopic characterization of the novel cadmium (II) 2,5-dichloro- p -phenylendiaminium decachlorotricad-mate(II) hexahydrate complex, (C 6 H 8 Cl 2 N 2 ) 2 [Cd 3 Cl 10 ] · 6H 2 O, has been reported. The atomic arrangement can be described as built up by an anionic framework, formed by edge-sharing [CdCl 6 ] 2 − octahedra in linear polymeric chains spreading along the a -axis, while the organic cations surround these latters. The inspection of the Hirshfeld surface analysis helps to discuss the strength of hydrogen bonds and to quantify the inter-contacts, which reveal that H . . . Cl/Cl . . . H (38.9%), H . . . H (13.9%), and Cd . . . Cl/Cl . . . Cd (12.4%) are the main interactions that govern the crystal packing of the studied structure. SEM/EDXwas carried out and the powder XRD conﬁrmed the good crystallinity of the material. FT-IR and the DFT calculation reveal the good correlation between the experimental and the theoretical wavenumbers. The HOMO-LUMO energy gap was used to predict the electric conductivity of the compound. Finally, the thermal TGA/DTA analysis shows stability until 380 K.


Introduction
In recent years, great efforts have been developed for hybrid materials. In fact, the idea behind these types of materials is to optimize both organic and inorganic components on the molecular scale and the expected material takes advantage of organic (such as polymerizable and mesomorphism) and inorganic moieties (such as conductivity), where their properties are strongly dependent on their structures [1][2][3][4][5][6][7].
The approach is based on the identification of the hydrogen bond acceptor sites, as their sites with the hydrogen bond donors have the potential to afford organized crystalline arrays in different dimensions [8][9][10]. In fact, amines are commonly selected as potential hydrogen bonding donors and metal halides are particularly considered as strong hydrogen bond acceptors. Particularly, 2,5-dichloro-p-phenylendiamine is an organic molecule which contains two amino groups on the aromatic ring. It is a good template 2. Experimental 2.1. Elaboration of (C 6 H 8 Cl 2 N 2 ) 2 [Cd 3 Cl 10 ]·6H 2 O The studied compound (C 6 H 8 Cl 2 N 2 ) 2 [Cd 3 Cl 10 ]·6H 2 O was prepared by an acid-base reaction between HCl, cadmium chloride and 2,5-dichloro-p-phenylenediaminein in a stoichiometric amount 3:2.
After three weeks, colorless plate crystals adequate for XRD study were obtained with dimensions of 0.4 × 0.15 × 0.15 mm 3 .

X-ray Single-Crystal Structural Analysis
The X-ray diffraction data were collected at 150 K using a Rigaku AFC system equipped with graphitmonochromatedMoKα radiation. The absorption corrections were made with the help of the Rigaku/MSC Crystal clear package [19]. The structure was solved by a dual space method with the Olex 2 program and refined by successive differential Fourier syntheses and performed on F 2 by a full matrix least squares procedure using the Olex2.refine program [20,21].
The structure of (C 6 H 8 Cl 2 N 2 ) 2 [Cd 3 Cl 10 ]·6H 2 O was developed in the centrosymmetric space group P1. The drawings were made with Diamond2.0 [22] and the structural graphics of the asymmetric unit were created with Mercury 3.8 [23].

Morphologies and EDX Analysis
SEM micrographs were observed on JEOL-6610LV electron microscope at an acceleration voltage of 20 kV, with a magnification of 500× and 1500×, coupled with Oxford X-Max microanalysis system EDX.

Thermal Study
The TGA/DTA was performed with a PYRIS 1TG machine on 12.772 mg with a scanning rate of 5 Kmin −1 under a dynamic argon atmosphere from 300 to 1100 K.

DFT Calculation
Theoretical calculations were made on the two organic ligands and on the Cd 3 Cl 13 group as defined in the asymmetric unit. All calculationswere made using the DFT/B3LYP/ LanL2DZ basis set for all atoms. The software used is Gaussian A-09, except for the boundary orbital calculations for which Gaussian-98was used. The results were analyzed with Molekel (border orbitals and MEP), Gauss-Sum (IR and orbital distribution (DOS)) and Molden (preparation of files, analysis of optimizations and spectra) softwares.

SEM Morphologies and EDX Analysis
SEM/EDX is a technique that has been used to observe the size, morphology and to determine the elemental composition of the crystal. Figure 1a shows the surface morphology of (C 6 H 8 Cl 2 N 2 ) 2 [Cd 3 Cl 10 ]·6H 2 O. As it can be seen, the surface is uniformly made by an assembly of fine particles with a stick form.
Additionally, in order to verify the elements present in the studied material, the EDX profile has been recorded and is shown in Figure 1b. The spectrum confirms the presence of Cd, Cl, N, C, and O in the target material.
SEM micrographs were observed on JEOL-6610LV electron microscope at an acceleration voltage of 20 kV, with a magnification of 500× and 1500×, coupled with Oxford X-Max microanalysis system EDX.

Thermal Study
The TGA/DTA was performed with a PYRIS 1TG machine on 12.772 mg with a scanning rate of 5 Kmin −1 under a dynamic argon atmosphere from 300 to 1100 K.

DFT Calculation
Theoretical calculations were made on the two organic ligands and on the Cd3Cl13 group as defined in the asymmetric unit. All calculationswere made using the DFT/B3LYP/LanL2DZ basis set for all atoms. The software used is Gaussian A-09, except for the boundary orbital calculations for which Gaussian-98was used. The results were analyzed with Molekel (border orbitals and MEP), Gauss-Sum (IR and orbital distribution (DOS)) and Molden (preparation of files, analysis of optimizations and spectra) softwares.

SEM Morphologies and EDX Analysis
SEM/EDX is a technique that has been used to observe the size, morphology and to determine the elemental composition of the crystal. Figure 1a shows the surface morphology of (C6H8Cl2N2)2[Cd3Cl10]·6H2O. As it can be seen, the surface is uniformly made by an assembly of fine particles with a stick form.
Additionally, in order to verify the elements present in the studied material, the EDX profile has been recorded and is shown in Figure 1b. The spectrum confirms the presence of Cd, Cl, N, C, and O in the target material.

Crystal Structure Description
The asymmetric unit consists of two halves of (C6H8Cl2N2) 2+ , three water molecules and one half of [Cd3Cl10] 4− anion, formed by cadmium atom Cd(1) located on an inversion center at (0,0,1/2) and Cd(2) (Figure 3). It is worth noting that the water molecules O10 are disordered equally over two positions with a molar ratio of 0.5:0.5 (O10A and O10B). The crystal data and the experimental parameters used for the intensity data collection are reported in Table 1. Selected bonds and angles are listed in Table 2; Table 3.

Crystal Structure Description
The asymmetric unit consists of two halves of (C 6 H 8 Cl 2 N 2 ) 2+ , three water molecules and one half of [Cd 3 Cl 10 ] 4− anion, formed by cadmium atom Cd(1) located on an inversion center at (0,0,1/2) and Cd(2) (Figure 3). It is worth noting that the water molecules O10 are disordered equally over two positions with a molar ratio of 0.5:0.5 (O10A and O10B). The crystal data and the experimental parameters used for the intensity data collection are reported in Table 1. Selected bonds and angles are listed in Table 2; Table 3.

Crystal Structure Description
The asymmetric unit consists of two halves of (C6H8Cl2N2) 2+ , three water molecules and one half of [Cd3Cl10] 4− anion, formed by cadmium atom Cd(1) located on an inversion center at (0,0,1/2) and Cd(2) (Figure 3). It is worth noting that the water molecules O10 are disordered equally over two positions with a molar ratio of 0.5:0.5 (O10A and O10B). The crystal data and the experimental parameters used for the intensity data collection are reported in Table 1. Selected bonds and angles are listed in Table 2; Table 3.   The crystal packing is formed by a polymeric chains of [Cd 3 Cl 10 ] n 4n− anions propagating parallel to the a-axis ( Figure 4). These chains, located at z = 1 2 , are made by edge-sharing CdCl 6 octahedra, where the [C 6 H 8 Cl 2 N 2 ] 2+ and H 2 O are inserted between these chains.
For the inorganic entity, two types of cadmium chloride octahedral are observed: Cd(1)Cl 6 and Cd(2)Cl 6 , which give rise to a polymeric chain of [Cd 3 Cl 10 ] n 4n− along the b-axis. Figure 5 shows that the Cd(1)Cl 6 octahedron shares one bridging chlorine atoms (Cl(4) and Cl (3)) with the Cd(2)Cl 6 ocathedra, generated by a symmetric center, share one bridging chlorine atoms (Cl(3) and Cl (3 )). Moreover, the bond length and angles vary with the environment around the Cl atoms. The value of the Cd-Cl bond lengths are in the range 2.527-2.818 Å. The average bridging Cd-Cl distances, of 2.6695 Å, are longer than the terminal ones, equal to 2.5936 Å, and the Cl-Cd-Cl bond angles vary from 168.21 to 180 • [24][25][26][27][28]. These distortionsare most likely caused by the interaction of the NH 3 + groups with the chloride pairs that affect the distortion of the CdCl 6 units via Cd 2+ lone pair.  For the inorganic entity, two types of cadmium chloride octahedral are observed: Cd(1)Cl6 and Cd(2)Cl6, which give rise to a polymeric chain of [Cd3Cl10]n 4n− along the b-axis. Figure 5 shows that the Cd(1)Cl6 octahedron shares one bridging chlorine atoms (Cl(4) and Cl (3)) with the Cd(2)Cl6ocathedra, generated by a symmetric center,share one bridging chlorine atoms (Cl(3) and Cl(3')). Moreover, the bond length and angles vary with the environment around the Cl atoms. The value of the Cd-Cl bond lengths are in the range 2.527-2.818 Å. The average bridging Cd-Cl distances, of 2.6695 Å, are longer than the terminal ones, equal to 2.5936 Å, and the Cl-Cd-Cl bond angles vary from 168.21 to 180° [24][25][26][27][28]. These distortionsare most likely caused by the interaction of the NH3 + groups with the chloride pairs that affect the distortion of the CdCl6 units via Cd 2+ lone pair.
The average values of the distortion parameters of the [CdCl6] 2− octahedra were calculated using Equations (1) and (2), respectively:  The average values of the distortion parameters of the [CdCl 6 ] 2− octahedra were calculated using Equations (1) and (2), respectively: where d is the (Cd-Cl) distance, a is the (Cl-Cd-Cl) angle, m is the average value, n1 = 6 and n2 = 12. The value of the distortion indices were ID(Cd-Cl) = 0.044 and ID(Cl-Cd-Cl) = 0.0026 for Cd(1)Cl 6 and ID(Cd-Cl) = 0.063 and ID(Cl-Cd-Cl) = 0.0026 for Cd(2)Cl 6 . These low values highlight the distorted octahedron geometry of the metal. On the other hand, the organic part of (C 6 H 8 Cl 2 N 2 ) 2 [Cd 3 Cl 10 ]·6H 2 O is made by two crystallographic independent [C 6 H 8 Cl 2 N 2 ] 2+ dictations. The cations containing C17, C18 and C19 carbon atoms (molecule A) are located at (0,0,0), while those formed by C15, C16 and C20 (molecule B) carbon atoms are located over the inversion center at (1/2,1/2,0) and are linked to the water molecules via N-H . . . O and O-H . . . O hydrogen bonds to form ribbons extending along the c-axis and located at y = 1 2 ( Figure 6). It is worth mentioning that all organic molecules are parallel to each other and are stacked in an offset manner, but there is nevertheless a degree of π-π overlap between adjacent rings since the distance between two organic cations corresponds to a unit cell, equal to 6.784(4), while the interaction C-Cl . . . π could be considered since the shortest distance between the centroid of the ring and chloride atom is 3.504 Å [29,30]. On the other hand, the organic part of (C6H8Cl2N2)2[Cd3Cl10]·6H2O is made by two crystallographic independent [C6H8Cl2N2] 2+ dictations. The cations containing C17, C18 and C19 carbon atoms (molecule A) are located at (0,0,0), while those formed by C15, C16 and C20 (molecule B) carbon atoms are located over the inversion center at (1/2,1/2,0) and are linked to the water molecules via N-H…O and O-H…O hydrogen bonds to form ribbons extending along the c-axis and located at y = ½ ( Figure 6).It is worth mentioning that all organic molecules are parallel to each other and are stacked in an offset manner, but there is nevertheless a degree of π-π overlap between adjacent rings since the distance between two organic cations corresponds to a unit cell, equal to 6.784(4), while the interaction C-Cl…π could be considered since the shortest distance between the centroid of the ring and chloride atom is 3.504Å [29,30].

Hirshfeld Surface
(HS) analysis was carried out for decoding and quantifying the intermolecular contributions in the solid material using Crystal Explorer 17.5 [35]. The 2D fingerprint plots are used to highlight a particular atom pain in close contact [36].
The calculation of enrichment ratio for a pair of elements (X, Y) E XY is given in the reference [37], as shown in Table 5. Figure 7a shows the d norm surface for 2,5-dichloro-p-phenylendiaminium decachlorotricadmate (II) hexahydrate. Herein, the red spots are attributed to the N-H . . . O and O-H . . . O hydrogen bonds. However, the small flat regions delineated by the blue outline in the surface mapped with curvedness indicate the absence of π . . . π stacking interactions in the structure. In addition, there is no evidence of the adjacent red and blue triangles on the shape index surface (Figure 7b,c).   (Table 4).

Infrared Spectral Studies
The FT-IR was used to verify the functional groups in the synthesized material and their vibrational behavior. Figure 10 display the FT-IR spectrum of (C 6 H 8 Cl 2 N 2 ) 2 [Cd 3 Cl 10 ]·6H 2 O. Since all bands originating from the vibration of the anions are observed below 400 cm −1 , the vibrational spectrum is only due to the cation [38].
The bands at high-frequency domain can be attributed to the N-H, O-H and C-H stretching vibrations. The assignment and the deduction of these bands are based on similar reported results [39,40].
Indeed, the bands observed at 3572 cm −1 , 3528 cm −1 , and 3496 cm −1 are attributed to υ (O-H) of water molecules confirmed by DFT computations with the frequency at 3498 cm −1 and 3420 cm −1 . However, the two bands at 3347 and 3401 cm −1 are assigned to the stretching vibrations of the N-H group. The DFT calculation predicted these modes in the range 3159 and 3134 cm −1 . As matter of fact, hydrogen bonding interactions influence the frequency as well as the intensity and the width of these vibrations. As for the C-H stretching bands, they are assigned generally between 3000 and 2800 cm

Infrared Spectral Studies
The FT-IR was used to verify the functional groups in the synthesized material and their vibrational behavior. Figure 10 display the FT-IR spectrum of (C6H8Cl2N2)2[Cd3Cl10]·6H2O. Since all bands originating from the vibration of the anions are observed below 400 cm-1, the vibrational spectrum is only due to the cation [38].
The bands at high-frequency domain can be attributed to the N-H, O-H and C-H stretching vibrations. The assignment and the deduction of these bands are based on similar reported results [39,40].
Indeed, the bands observed at 3572 cm −1 , 3528 cm −1 , and 3496 cm −1 are attributed to υ(O-H) of water molecules confirmed by DFT computations with the frequency at 3498 cm −1 and 3420 cm −1 . However, the two bands at 3347 and 3401 cm −1 are assigned to the stretching vibrations of the N-H group. The DFT calculation predicted these modes in the range 3159 and 3134 cm −1 . As matter of fact, hydrogen bonding interactions influence the frequency as well as the intensity and the width of these vibrations. As for the C-H stretching bands, they are assigned generally between 3000 and 2800cm −1 and are visible by DFT computation at 2970 and 3185 cm −1 . Moreover, the band between 1590 and 1480 cm −1 corresponds to δ(N-H) and δ(O-H) deformation vibrations. This vibration is well observed by DFT calculations by a large band at 1485 cm −1 .
Furthermore, the vibration band located 1406 cm −1 is assigned to the υ(C=C) aromatic ring stretching vibrations, this vibration is well-observed by the DFT calculation and was Furthermore, the vibration band located 1406 cm −1 is assigned to the υ (C=C) aromatic ring stretching vibrations, this vibration is well-observed by the DFT calculation and was found at 1421 cm −1 . The vibration at 1103 cm −1 corresponds to aromatic C-H in plan bending mode and it is confirmed by DFT calculations at 1080 cm −1 . Moreover, the band at 817 cm −1 corresponds to the out of plan bending of the benzene ring, which is consistent with the proposed tetra-substituted benzene ring. The vibration bands between 1292 cm −1 and 1172 cm −1 are attributed to valence vibrations of υ (C-N) , DFT calculations predicted this mode at 1350 cm −1 and at 1250 cm −1 . Additionally, the C-Cl stretching frequencies are seen at 875 cm −1 . However, the ρ (C-H) and ω (N-H) vibrations bands appear at 650 cm −1 and 500 cm −1 as weak bands, and this was calculated to be found in the region 1000 to 500 cm −1 and they are weakly visible.
cm corresponds to the out of plan bending of the benzene ring, which is consistent with the proposed tetra-substituted benzene ring. The vibration bands between 1292 cm −1 and 1172 cm −1 are attributed to valence vibrations of υ(C-N), DFT calculations predicted this mode at 1350 cm -1 and at 1250 cm −1 . Additionally, the C-Cl stretching frequencies are seen at 875 cm −1 . However, the ρ(C-H) and ω(N-H) vibrations bands appear at 650 cm −1 and 500 cm −1 as weak bands, and this was calculated to be found in the region 1000 to 500 cm −1 and they are weakly visible. The DFT-IR spectrum and the experimental spectrum, given in Figure 10, are very similar. In Figure 11 a nice straight-line correlation was observed. It is worth considering that when comparing both experimental and theoretical results, the theoretically predicted parameters were calculated in a simulated water phase, and this latter is so far from the experimental environment. Subsequently, small deviations should not be surprising. Even so, the results demonstrate a good agreement, which is well-confirmed by the correlation (R 2 = 0.987) that is mostly achieved in the fingerprint region. The DFT-IR spectrum and the experimental spectrum, given in Figure 10, are very similar. In Figure 11 a nice straight-line correlation was observed. It is worth considering that when comparing both experimental and theoretical results, the theoretically predicted parameters were calculated in a simulated water phase, and this latter is so far from the experimental environment. Subsequently, small deviations should not be surprising. Even so, the results demonstrate a good agreement, which is well-confirmed by the correlation (R 2 = 0.987) that is mostly achieved in the fingerprint region.

Quantum Mechanical Study of (C6H8Cl2N2)2[Cd3Cl10]·6H2O
The HOMO and LUMO molecular orbitals were determined ( Figure 12). As it can be seen,the HOMO-LUMO energy difference is very small, around 0.2 eV, which seems to  The HOMO and LUMO molecular orbitals were determined ( Figure 12). As it can be seen, the HOMO-LUMO energy difference is very small, around 0.2 eV, which seems to indicate a weak stability. The HOMO is localizedon the inorganic part of the system, while the LUMO islocated on the organic and the inorganic parts, which will lead to electronic transfers from one to the other. The (DOS)energy is represented in Figure 13.

Quantum Mechanical Study of (C6H8Cl2N2)2[Cd3Cl10]·6H2O
The HOMO and LUMO molecular orbitals were determined ( Figure 12). As it can be seen,the HOMO-LUMO energy difference is very small, around 0.2 eV, which seems to indicate a weak stability. The HOMO is localizedon the inorganic part of the system, while the LUMO islocated on the organic and the inorganic parts, which will lead to electronic transfers from one to the other. The (DOS)energy is represented in Figure 13.

Molecular Electrosatatic Ootential (MEP) Analysis
The MEP map is used to identify the active sites of a given molecule. For this reason, MEP mapped surface of this compound is shown in Figure 14. As it can be seen, the electrostatic potential maps are colour-coded and are subdivided into many regions. The blue and red colours indicate the positive and negative potentials, respectively. The inorganic part is negative, while the organic entity is positive. These results agree with Mulliken charges (Table 6).

Molecular Electrosatatic Ootential (MEP) Analysis
The MEP map is used to identify the active sites of a given molecule. For this reason, MEP mapped surface of this compound is shown in Figure 14. As it can be seen, the electrostatic potential maps are colour-coded and are subdivided into many regions. The blue and red colours indicate the positive and negative potentials, respectively. The inorganic part is negative, while the organic entity is positive. These results agree with Mulliken charges (Table 6).

Molecular Electrosatatic Ootential (MEP) Analysis
The MEP map is used to identify the active sites of a given molecule. For this reason, MEP mapped surface of this compound is shown in Figure 14. As it can be seen, the electrostatic potential maps are colour-coded and are subdivided into many regions. The blue and red colours indicate the positive and negative potentials, respectively. The inorganic part is negative, while the organic entity is positive. These results agree with Mulliken charges (Table 6).

Mulliken Population Analysis of (C6H8Cl2N2)2[Cd3Cl10]·6H2O
The Mulliken charge distribution of all atoms is shown in Table 6. The underlined atoms are those that are interacting in the Cd3Cl13 + Ligand 2 system. The transfer occurs to the para atoms of those where the interaction takes place (carbon 2 and other nitrogen).The atoms of the organic molecule are numbered as depicted in Figure 15. The Mulliken charge distribution of all atoms is shown in Table 6. The underlined atoms are those that are interacting in the Cd 3 Cl 13 + Ligand 2 system. The transfer occurs to the para atoms of those where the interaction takes place (carbon 2 and other nitrogen). The atoms of the organic molecule are numbered as depicted in Figure 15.

Thermal Analysis
Thermal analysis is one of the most useful methods of analysis in collecting both physical and chemical information. For this reason, we chose (TG/DTA), the most used technique of thermal analysis in providing information about the bonding of components within the sample. The TGA and DTA measurements, in the range 200-1200 K, are depicted in Figure 16.
The first peak in the DTA curve occurred at 380 K with ∆H = 994.99 J.g −1 , corresponding to the complete dehydration of the compound. It is accompanied by a weight loss observed in the TGA curve equal to 7.78% (calculated weight loss: 7.79%). While the three endothermic peaks observed in the DTA curve at 452, 535, and 600 K correspond to the decomposition of the organic matrix with a total experimental weight loss equal to 30.94% and calculated weight loss: 30.92%. Then, the DTA curve presents a sharp endothermic peak, centered at 919 K, corresponding to the degradation of the inorganic group (exp.loss: 59.60%/thero. loss: 59.74%). At the end of the experience, the obtained solid is a black residuethat represents1.68% of the initial mass. observed in the TGA curve equal to 7.78% (calculated weight loss: 7.79%). While the three endothermic peaks observed in the DTA curve at 452, 535, and 600 K correspond to the decomposition of the organic matrix with a total experimental weight loss equal to 30.94% and calculated weight loss: 30.92%. Then, the DTA curve presents a sharp endothermic peak, centered at 919 K, corresponding to the degradation of the inorganic group (exp.loss: 59.60%/thero. loss: 59.74%). At the end of the experience, the obtained solid is a black residuethat represents1.68% of the initial mass.

Conclusion
A new hybrid material of cadmium with 2,5-dichloro-p-phenylenediamine has been synthesized in an aqueous solution at room temperature. XRD analysis shows that 2,5dichloro-p-phenylendiaminium decachlorotricadmate(II) hexahydrate crystallizes in the triclinic crystal system P1 , the different entities are held together by columbic attraction and multiple hydrogen bonds to form a three-dimensional network. The Hirshfeld surface analysis and the 2D fingerprint plots were performed and highlight that Van der Waal forces exert an important role on the stabilization in the crystal structure. Scanning electronic microscopy (SEM) was carried out and the EDX spectrum of the title compound revealed the presence of all non-hydrogen atoms. The powder XRD is in agreementwith single-crystal. Structural and spectroscopic proprieties were investigated by FT-IR spectroscopy as well as by DFT calculation. The MEP map defines the nucleophile and the

Conclusions
A new hybrid material of cadmium with 2,5-dichloro-p-phenylenediamine has been synthesized in an aqueous solution at room temperature. XRD analysis shows that 2,5dichloro-p-phenylendiaminium decachlorotricadmate(II) hexahydrate crystallizes in the triclinic crystal system P1, the different entities are held together by columbic attraction and multiple hydrogen bonds to form a three-dimensional network. The Hirshfeld surface analysis and the 2D fingerprint plots were performed and highlight that Van der Waal forces exert an important role on the stabilization in the crystal structure. Scanning electronic microscopy (SEM) was carried out and the EDX spectrum of the title compound revealed the presence of all non-hydrogen atoms. The powder XRD is in agreementwith singlecrystal. Structural and spectroscopic proprieties were investigated by FT-IR spectroscopy as well as by DFT calculation. The MEP map defines the nucleophile and the electrophile sites. The HOMO-LUMO energy gap proposes a good electric conductivity. Finally, the thermal stability is proved by TGA/DTA thermal analysis.