Molecular electrostatic potential (MEP) surface analysis of chemo sensors: An extra supporting hand for strength, selectivity & non-traditional interactions

• Main Authors: Sudha Lakshminarayanan, Vanthana Jeyasingh, Kumaresan Murugesan, Narayanan Selvapalam, Geetha Dass
• Format: Article
• Language: English
• Published: Elsevier 2021-06-01
• Series: Journal of Photochemistry and Photobiology
• Subjects: Molecular electrostatic potential map; Anion – π interaction; Sensor design; Tripodal receptors; Self assembly
• Online Access: http://www.sciencedirect.com/science/article/pii/S2666469021000075

We have used Molecular Electrostatic Potential (MEP) surface analysis as a web based theoretical tool to visualize and support our experimental finding on existence of C-H••• anion & anion•••π interactions in receptor-anion complexes. In addition, the MEP surface analysis also play vital role in the designing of effective receptors for anion binding. we have used web-based MolView application software to generate molecular electrostatic potential surface for our imine based, electron deficient aryl backboned tripodal model receptor L. Detailed MEP surface analysis show the nitro substitution in the aryl moiety at 2nd and 4th position of each phenyl arms leave the 6th C-H units more acidic which can actively participate in the anion recognition effectively through C-H•••anion interaction. Further, the fluoro substituted electron deficient aryl base is assisting the anion recognition process by L with its π-hole moiety through anion•••π interactions. To the best of our knowledge this is a first report on utilization of a web-based application employed in a successful design of anion receptors through C-H••• anion and anion•••π interaction.