CRYSTALLOGRAPHIC AND THEORETICAL ANALYSES OF THE STRUCTURES OF RHENIUM FORMYL AND ACYL COMPLEXES OF THE FORMULA (ETA-5-C5H5)RE(NO)(PR3)(COR')

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 C0 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.

BODNER, G. S., PATTON, A. T., SMITH, D. E., GEORGIOU, S., TAM, W., WONG, W. K., STROUSE, C. E., & GLADYSZ, J. A.

BODNER, GS||PATTON, AT||SMITH, DE||GEORGIOU, S||TAM, W||WONG, WK||STROUSE, CE||GLADYSZ, JA

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