Gaussian-External Methodology Predicted Crystal Structures, Molecular Energetics, and Potential Energy Surface of the Crystalline Molecular Compass

Nanoscience, Nanotechnology, and Molecular machines have triggered the scientists of wide-ranging disciplines alike for decades now, offered most innovative technologies to maneuver nanoscale devices molecule by molecule. In this arena nano-metric world, strategical laboratorial syntheses & computational designations prototype molecules/nanomaterials probable techniques their effective functionalization always stand as mandatory credentials. Among various types functionalizing nanomaterials, topologically closed Si -(Si-O)x- based dipolar crystalline macrocyclic molecular compounds exhibiting macroscopic compass/gyroscope like functions at ambient temperatures attracted greatest admirations. outlook, research works presented herewith employing a Gaussian-external methodology quantum mechanical characterizations crystal structures, computations energetics, derivations rotational potential energy surface (PES) experimentally synthesized difluoro- /dichloro- phenylene encapsulated amphidynamic/non-amphidynamic ROT-2F/ROT-2Cl siloxaalkane macrocages can be taken stepping stone. Under standardized interface Gaussian, we ran SCC-DFTB scheme via user's script an external program, accessed PES scanning former plus "Dispersion Energy correction" features latter computationally. The results reported herein are mainly found (a) validate X-ray produced degenerate non-degenerate (b) justify observed structural deformations static spokes, (c) quantize free-volume units available around rotator, (d) disclose barrier Ea overcome rotator while 1p-flipping motion, (e) foresee requisites adopted designing functional free-rotors, etc. It is believed that present theoretical study enlightens us about essential dynamical gyroscopic nanostructures compasses quantitatively.