Challenging the HSAB principle on molecular machines’ precursors: Fullerenes, Nanotubes and Carbon Nanostructures: Vol 0, No 0

Summary

The Exhausting-and-Mushy-Acids-and-Bases (HSAB) precept has been challenged for the primary time on molecular machines’ precursors, whereas finding out on calixarene-based rotaxane complexes containing tris(N-phenylureido)-calix[6]arene as wheel and a four,four’-bipyridinium dication’s models as axle; The outcomes clearly point out the invariance of real vs. onerous and comfortable acidic – bonding complicated with the interlocked molecular system is current by way of sustaining the chemical reactivity mixed sample of cost alternate, cost tunneling, opening and stabilizing reactivity tendency as offered throughout the orthogonal chemical house of chemical world indicators – in first (electronegativity and chemical hardness) and second (chemical energy and electrophilicity) generations and of their rules, respectively. Furthermore, we asses for the primary time the molecular machine precursor system with the 3D complete cost density isosuface confinement inside two ends of 3D electrostatic potentials branches of the optimized interlocked rotaxane system. Additional investigations are thus referred to as for greatest generalizing the current findings.

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