Experimental and DFT studies of solvent effects on molecular structure and physical properties of Dipyridylamine pyridine based ligand

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• 作者：Mustafa Tuğfan Bilkan^a ; Onur Şahin^b ; Şenay Yurdakul^a ; ^{senayy@gazi.edu.tr}
• 关键词：Solvent effect ; Hydrogen bonds ; Vibrational spectra ; DFT ; HOMO-LUMO energies ; Thermochemistry
• 刊名：Journal of Molecular Structure
• 出版年：2017
• 出版时间：5 April 2017
• 年：2017
• 卷：1133
• 期：Complete
• 页码：580-590
• 全文大小：1623 K
• 卷排序：1133

文摘

The crystal structure of 2,2′-Dipyridylamine was obtained. The crystal structure was determined by XRD method. The solvent effect on the structure was investigated. FT-IR and FT-Raman spectra of the crystal and solution have been recorded. The molecular, vibrational and some thermochemical properties have computed.