Benchmark studies of non-covalent stacking interactions
EMSL Project ID
49097
Abstract
Non-covalent interactions have manifested their importance as the dominant types of interactions that control supramolecular chemistry with applications in molecular self-assembly, folding, molecular recognition and guest-host selectivity. They are critical in maintaining the 3-dimensional structure of many biological molecules such as proteins and nucleic acids and controlling the selectivity of various guests (such as metals and energy-related compounds) when binding to molecular host scaffolds (such as MOFs, hydrate lattices and chelating agents).A special category of non-covalent interactions is the one resulting from the stacking between aromatic rings (pi-pi stacking). These types of interactions control the structure of DNA and RNA fragments and play a role in protein folding and are the basis for template-directed synthesis, to name a few important applications. Despite numerous experimental and theoretical studies and continuing interest in the field, a unified description of the nature of those interactions and the factors that control them is still lacking.
Project Details
Start Date
2015-10-19
End Date
2016-09-30
Status
Closed
Released Data Link
Team
Principal Investigator
Co-Investigator(s)
Team Members
Related Publications
Baseggio O ,Toffoli D ,Fronzoni G ,Stener M ,Sementa L ,Fortunelli A 2016. "Extension of the Time-Dependent Density Functional Complex Polarizability Algorithm to Circular Dichroism: Implementation and Applications to Ag8 and Au38(SC2H4C6H5)24" Journal of Physical Chemistry C 120(42):24335–24345. 10.1021/acs.jpcc.6b07323
Doudin N, D Kuhness, M Blatnik, G Barcaro, FR Negreiros, L Sementa, A Fortunelli, S Surnev, and F Netzer. 2016. "Nanoscale Domain Structure and Defects in a 2-D WO3 Layer on Pd(100)." Journal of Physical Chemistry C 120(50):28682–28693. doi:10.1021/acs.jpcc.6b10504
Sementa L, G Barcaro, O Baseggio, M De Vetta, A Dass, E Apra, M Stener, and A Fortunelli. 2017. "Ligand-Enhanced Optical Response of Gold Nanomolecules and Its Fragment Projection Analysis: The Case of Au30(SR)18." Journal of Physical Chemistry C 121(20):10832–10842. doi:10.1021/acs.jpcc.6b12029