Crystallographic and theoretical analyses of the structures of rhenium formyl and acyl complexes of the formula (.eta.5-C5H5)Re(NO)(PR3)(COR') Academic Article uri icon

abstract

  • X-ray crystal structures of formyl complex (7?5-C5H5)Re(NO)(PPh3)(CHO) (1) and acyl complex (SR,-RS)-(/-C5H5)Re(NO)(PPh3)(COCH(CH3)CH2C6HJ*(THF)o5 (2.(THF)05) are reported. Crystal data: 1, monoclinic, P2x/c, a = 8.065 (3) A, b « 15.156 (3) A, c = 16.896 (4) A J = 95.44 (2)°, Z = 4; 2.(THF)05ftriclinic, PI, a = 17.844 (4) A, b = 11.101 (2) A, c = 9.704 (2) k, a = 64.62 (2)°, j3 = 75.55 (2)°, y = 73.20 (2)°, Z = 2. Extended Huckel MO calculations on model compounds (7?5-C5H5)Re(NO)(PH3)(COR) predict that the 0N-Re-Ca-0 torsion angle (6) should be near 0° or 180°, so that overlap of the rhenium fragment HOMO with the C“0 it* orbitalwill be maximized. Accordingly, Re-Caconformations with 0 near 180° are found in 1 and 2«(THF)0 i5. This places the C=0 oxygen anti to the NO ligand. The geometries of the formyl and acyl ligands are contrasted and compared to those of other formyl and acyl complexes. © 1987, American Chemical Society. All rights reserved.

author list (cited authors)

  • Bodner, G. S., Patton, A. T., Smith, D. E., Georgiou, S., Tam, W., Wong, W. K., Strouse, C. E., & Gladysz, J. A.

citation count

  • 17

publication date

  • September 1987