Synthesis, structure, spectral properties and DFT quantum chemical calculations of 4-aminoazobenzene dyes. Effect of intramolecular hydrogen bonding on photoisomerization

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• 作者：Anton Georgiev^a ; ^{antonchem@abv.bg} ; Emil Bubev^a ; Deyan Dimov^b ; Denitsa Yancheva^c ; Ivaylo Zhivkov^b ; ^d ; Jozef Krajčovič^d ; Martin Vala^d ; Martin Weiter^d ; Maria Machkova^a
• 关键词：4-aminoazobenzene dyes ; DFT quantum chemical calculations ; HOMO and LUMO energy levels ; Solvatochromism ; Photoisomerization ; UV-VIS spectroscopy
• 刊名：Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
• 出版年：2017
• 出版时间：15 March 2017
• 年：2017
• 卷：175
• 期：Complete
• 页码：76-91
• 全文大小：3707 K
• 卷排序：175

文摘

Three different “push-pull” 4-aminoazobenzene dyes with intramolecular hydrogen bonding have been synthesized. DFT quantum chemical calculations and NBO analysis of trans (E) and cis (Z) isomers have been performed. The HOMO and LUMO energy levels were calculated and experimentally estimated. The photochromic behavior was discussed in different solvent polarity. The photoisomerization has been investigated in CHCl3 and DMF.