Investigation of Vibrational Frequency of Crown Ether-Containing N -Salicylidene Aniline Derivatives

The [4́- benzo-15-crown-5]N=CH-(2-OH-C6H4), i.e. 15-C-5-SAN, as a Schiff base canbe a suitable ligand for complete stable complex with metals, which contains the N=CH-(2-OHC6H4)backbone for chelating with metls [1]. In this investigation, we performed a densityfunctional theory for calculating the interaction of Zn metal with 15-C-5-SAN as a ligand whichhave different (electron donating and withdrawing) substituents in para position with respect tothe carbonyl group. The optimized structural parameters, and vibrational frequencies of crownether–Zn complexes, which is related to Zn-L, were determined at B3LYP/6-31G(d, p), andreported in Table 1. From Table 1, the results of geometry parameter values are in good agreement withreported vibrational frequencies of Zn-L bonds. This table, also, shows NO2 as electronwithdrawingcauses decreasing the Zn-L bond length and then increasing of its stretchingvibration rather OCH3 as the electron-donation group.

کلیدواژه ها:

DFT ، Vibrational Frequencies ، [4́- benzo-15-crown-5]N=CH-(2-OH-C6H4)