Synthesis, FT-IR, NMR and DFT analysis of a new salophen based on diaminophenazine moiety

被引：7
|
作者：
Abdolmaleki, Amir [1 ,2 ]
Tavakol, Hossein [1 ]
Molavian, Mohammad Reza [1 ]
Firouz, Koorosh [1 ]
机构：
[1] Isfahan Univ Technol, Dept Chem, Esfahan 8415683111, Iran
[2] Isfahan Univ Technol, Nanotechnol & Adv Mat Inst, Esfahan 8415683111, Iran
来源：
JOURNAL OF MOLECULAR STRUCTURE | 2014年 / 1062卷
关键词：
Diaminophenazine; Salophen; DFT calculation; RING-OPENING POLYMERIZATION; SALEN-TYPE; CATALYST; SPECTRA; STATE;
D O I：
10.1016/j.molstruc.2014.01.012
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
As a rigid diamine, diaminophenazine was prepared by the condensation of 1,2-phenylene diamine and characterized by FT-IR and EI mass spectroscopy. Then, a new salophen was synthesized based on a phenazine moiety, by the condensation of salicylaldehyde and synthesized diamine. The prepared salophen was characterized by FT-IR and H-1 NMR spectroscopy. The geometry of the prepared salophen was examined by density functional theory (DFT) method at B3LYP/6-31G(d) level. Also, due to the structure of salophen, IR and NMR spectra of the more stable isomers were calculated by DFT method using cam-B3LYP/6-311+G(d) level and compared with the experimental results. Also, root mean square (RMS) errors observed between the experimental and calculated results for the NMR and IR were 0.75 ppm and 94.9 cm(-1). (C) 2014 Elsevier B.V. All rights reserved.
引用
收藏
页码：44 / 47
页数：4
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