Noncovalent interactions from electron density topology and solvent effects on spectral properties of Schiff bases

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• 作者：S. Gandhimathi^a ; ^b ; C. Balakrishnan^a ; M. Theetharappan^a ; M.A. Neelakantan^a ; ^{drmaneelakantan@gmail.com} ; ^{maneels@rediffmail.com} ; R. Venkataraman^b
• 关键词：Schiff bases ; Solvatochromism ; DFT and TD-DFT ; Reduced density gradient ; Electron localization function
• 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：134-144
• 全文大小：1675 K
• 卷排序：175

文摘

Schiff bases were synthesized and characterized. The solvatochromism and solute–solvent interactions were studied. Change in dipole moment was calculated using solvent polarity parameters. Electronic structure calculations were carried out by DFT and TD-DFT. Noncovalent interactions were studied by ELF and RDG.