1403/01/10
حمید گلچوبیان

حمید گلچوبیان

مرتبه علمی: استاد
ارکید: ORCID ID: 0000-0001-9794-4187
تحصیلات: دکترای تخصصی
اسکاپوس: 14009200600
دانشکده: دانشکده شیمی
نشانی: بابلسر، خیابان نیروی هوایی، بولوار پردیس دانشگاه، دانشکده شیمی کد پستی 47416-1467
تلفن: 01135302385

مشخصات پژوهش

عنوان
Molecular structure and nitrite-bonded study in copper(II) complexes of N,N-dialkyl,N′-benzyl-ethylenediamine; synthesis, spectroscopic characterization, X-ray structure, steric effect and density functional theory calculations
نوع پژوهش
JournalPaper
کلیدواژه‌ها
Copper (II). DFT study. Linkage isomer. Steric factor. X-ray structure. Nitro
سال
2015
مجله POLYHEDRON
شناسه DOI
پژوهشگران Hamid Golchoubian ، Zeynab Khazaee ، Ehsan Rezaee ، Golasa Moayyedi ، Davood Farmanzadeh

چکیده

Presented here is an investigation on the geometric (molecular) structures, spectroscopic properties, and electronic structures of copper(II)-nitrite complexes as a function of steric effects utilizing a set of closely related coligands. The prepared complexes with general formula [CuLR(2-ONO)2] where LR is N,N-dialkyl N'-benzyl-ethylenediamine and R is methyl, ethyl or isopropyl moieties were structurally characterized by physico-chemical and spectroscopic methods. The X-ray diffraction study on CuLMe(2-ONO)2] and CuLEt(2-ONO)2] reveals that the copper (II) center in both compounds located in a distorted octahedral environment through coordination of two amine nitrogen atoms and four oxygen atoms of the nitrite ligands. Depending on the steric crowding of the coligand, the coordination mode is either symmetric or asymmetric bidentate as evident from X-ray crystallography and IR spectroscopy. The relative stability of linkage isomers of these compounds along with a tert-butyl derivative complex were investigated using density functional theory (DFT) calculations. The calculated results demonstrated that in all cases the bidentate 2-ONO isomer is more stable than four-coordinated nitro isomer (1-NO2). However, the differences in the relative stability decrease as the steric hindrance in coligand increases. The vibrational spectra of the complexes were assigned using DFT calculations. In support with X-ray structure, the results reveal that as(N-O) splits in two bands that its separation increases from [CuLMe(2-ONO)2] through [CuLtert-buty(2-ONO)2]. That is at least partially dictated by steric factors within the molecule imposed by alkyl groups in coligand. The UV-Vis absorption spectra are presented and analyzed with the help of time-dependent density functional theory (TD-DFT) calculations.