شماره ركورد كنفرانس :
4719
عنوان مقاله :
Investigation of Vibrational Frequency of Crown Ether-Containing N -Salicylidene Aniline Derivatives
پديدآورندگان :
Baghmofrad Ebtesam 2924@gmail.com Faculty of Chemistry, Shahrood University Technology, Shahrood, Iran; Fax; 23-32395441; Tel;23-32395441; E-mail; ebtesam , Moosavi-Tekyeh Zainab 2924@gmail.com Faculty of Chemistry, Shahrood University Technology, Shahrood, Iran; Fax: 23-32395441; Tel;23-32395441; E-mail; ebtesam , Moosavi-Baigi Fatemeh moosavibaigi@um.ac.ir Faculty of Chemistry, Ferdowsi University of Mashhad, Mashhad, Iran; Fax: - ; Tel: 51-18806059; E-mail: , Mahdavifar Zabiholah zb.nojini@gmail.com Faculty of Chemistry, Shahid Chamran University of Ahvaz, Ahwaz, Iran; Fax: - ;Tel:61-33331042; E-mail:
كليدواژه :
DFT , Vibrational Frequencies , [4́ , benzo , 15 , crown , 5]N=CH , (2 , OH , C6H4)
عنوان كنفرانس :
بيست و يكمين كنفرانس ملي شيمي فيزيك انجمن شيمي ايران
چكيده فارسي :
The [4́- benzo-15-crown-5]N=CH-(2-OH-C6H4), i.e. 15-C-5-SAN, as a Schiff base can be a suitable ligand for complete stable complex with metals, which contains the N=CH-(2-OH-C6H4) backbone for chelating with metls [1]. In this investigation, we performed a density functional theory for calculating the interaction of Zn metal with 15-C-5-SAN as a ligand which have different (electron donating and withdrawing) substituents in para position with respect to the carbonyl group. The optimized structural parameters, and vibrational frequencies of crown ether–Zn complexes, which is related to Zn-L, were determined at B3LYP/6-31G(d, p), and reported in Table 1. From Table 1, the results of geometry parameter values are in good agreement with reported vibrational frequencies of Zn-L bonds. This table, also, shows NO2 as electron- withdrawing causes decreasing the Zn-L bond length and then increasing of its stretching vibration rather OCH3 as the electron-donation group.
