DFT studies on the structure and intramolecular hydrogen bond strength in 1, 2-dibenzoylcyclopentadiene
محل انتشار: بیستمین کنگره شیمی ایران
سال انتشار: 1397
نوع سند: مقاله کنفرانسی
زبان: انگلیسی
مشاهده: 345
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شناسه ملی سند علمی:
IRANCC20_313
تاریخ نمایه سازی: 28 اردیبهشت 1398
چکیده مقاله:
The β-diketones compounds that named 1,2-diacylcyclopentadiene just create in the enol form, characterized by a seven-membered ring, which can be used in determination of trace metals and also play important role in enzymatic processes [1, 2]. The simplest member of this class of compounds is Diformylcyclopentadiene (DFCP). All computations in the present study have been carried out with Gaussian 09 (B3LYP/6-311++G** level), NBO 5.0 and AIM 2000 software packages. From the theoretical point of view, with respect to the dihedral angle between phenyl and chelated ring of 1, 2-dibenzoylcyclopentadiene (DBCP), one conformer can be obtained for that (Fig.1). In order to understanding of substitutional effect of methyl group and hydrogen with phenyl group on the strength of hydrogen bond and structure, the geometrical parameters compared with those of DFCP and Diacethylcyclopentadiene (DACP). According to calculation, in DBCP, the averaged values of O···O and O···H distances decrease, while the OHO bond angle and O-H bond length increase in comparison with those of DFCP and DACP. The wiberg bond order calculated by NBO software are in agreement with the bond lengths of titled compounds. The AIM results also show that the energy of hydrogen bond (EHB), the averaged density (ρ), and the Laplacian of charge density (2ρ) at the O···H bond critical point of DBCP is higher than those in other compounds. These results show stronger hydrogen bonding in DBCP. According to these conclusions, the following trend could be obtained for the strength of hydrogen bond in the mentioned compounds:
نویسندگان
Mahnoosh Hakimi-Tabar
Department of Chemistry, Ferdowsi University of Mashhad, Mashhad ۹۱۷۷۵-۱۴۳۶, Iran
Raheleh Afzali
Department of Chemistry, Ferdowsi University of Mashhad, Mashhad ۹۱۷۷۵-۱۴۳۶, Iran
Mohammad Vakili
Department of Chemistry, Ferdowsi University of Mashhad, Mashhad ۹۱۷۷۵-۱۴۳۶, Iran