The findings from this investigations show that any of the hybrid functional methods can be used to study the rotation of muonium-attached phenyl ring in tetraphenyltin without significantly affecting the main features of the rotational barrier.
Keywords: Density Functional Theory, Hybrid Functional, Tetraphenyltin, Rotational barrier
The crystal structure of tetraphenyltin has been determined X-ray crystallography techniques [3-7].
The main purpose of this present study was to perform a DFT investigation on the energy, molecular geometries and internal rotational barriers of tetraphenyltin for various hybrid functionals.
The crystal structure of tetraphenyltin has the space group P-421c, with a=12.
In this study, we calculated the energy barrier due to the rotation of a phenyl ring about the Sn-C bond in tetraphenyltin from 0o to 360o in 30o increments.
The plots of the global energy minima of tetraphenyltin using the four basis sets (SV, SVP, 3-21G* and DGDZVP) together with each of the 31 functionals/hybrid functionals available in the Gaussian09 software is illustrated in Figure
Global energy minimum of tetraphenyltin calculated using four basis sets with various hybrid functionals