Ring opening polymerization (ROP) requires reaction initiator (Tetraphenyltin) for polymerization .
Feijen, "The ring-opening polymerization of D,L-lactide in the melt initiated with tetraphenyltin," Journal of Applied Polymer Science, vol.
ABSTRACT: Density Functional Theory (DFT) technique has been performed to study the effects of various functionals on the rotational barrier in tetraphenyltin. For all calculations, one of the phenyl rings was rotated 360o about the Sn - C bond at 30o intervals to determine the energy profile.
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=12.068 A, c=6.557 A, and Z=2 [12,13].
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