Synthesis, characterization and DFT calculation of naphthalene-basedcrystal structure with pyridylimine-binding units

Naphthalene-based structures and imine systems have diverse multidisciplinary applications,including the assembly of cyclophanes, helicates, dimers, trimmers, and grids[۱-۳]. The authorssynthesized a compound using ۱,۶-diaminonaphthalene and pyridine-۲-carbaldehyde throughrefluxing in extra-pure ethanol. The resulting crystal was characterized using single crystal X-raydiffraction. The article describes a crystal structure consisting of two pyridylimine-binding unitslinked to a ۱,۵-naphthalene. The structure is connected by C-C, C-H, and π-stacking interactionsto form a three-dimensional structure. The crystal has four units with two orientations in eachunit face of the unit cell and belongs to the monoclinic space group P۲(۱)/c. The structure wasfully verified through infrared examination. The infrared examination showed a strong peak at۱۲۸۸ cm-۱ due to aromatic amine stretching frequency, two medium peaks related to CH۲ andCH۳ deformation, and a medium peak at ۱۴۷۲ cm-۱ corresponding to the symmetric bendingvibration of the CH۲ group. The absence of hydrogen atoms bonded to highly electronegativeatoms in the structure suggests that its physical and chemical properties, such as melting point,boiling point, solubility, and reactivity, are not affected. The absence of hydrogen bondinginteractions can have various effects in different applications. Additionally, we includedcomputational results for NMR, Raman, and charge distribution using the Gaussian software

کلیدواژه ها:

Schiff-base ، Aromatic ، weak interaction ، Crystal structure ، DFT