THE NATURE OF THE TIN LONE PAIR AND PHENYL RING PACKING IN DECAPHENYLSTANNOCENE Academic Article uri icon

abstract

  • Fenske-Hall molecular orbital calculations are reported for decaphenylstannocene (S10 symmetry) and for stannocene (C2vsymmetry). The results predict that the tin lone pair in decaphenylstannocene resides in the HOMO, a Sn 5s-like orbital, and is not delocalized onto the ring system of the ligands. The calculated Mossbauer isomer shift 4.09 mm s-1is larger than that calculated for stannocene (3.56 mm s-1 at a Cp-Sn-Cp angle of 146) and close to the experimental isomer shift of 3.74 mm s_1 (Zuckerman, J. J., personal communication). Computer graphics are used to show that the experimental structure minimizes steric repulsion by placing the phenyl rings on the cyclopentadienyl ligands in a nearly perpendicular orientation. 1986, American Chemical Society. All rights reserved.

published proceedings

  • ORGANOMETALLICS

author list (cited authors)

  • WILLIAMSON, R. L., & HALL, M. B.

citation count

  • 13

complete list of authors

  • WILLIAMSON, RL||HALL, MB

publication date

  • October 1986