Primary phosphines studied by gas-phase electron diffraction and quantum chemical calculations. Are they different from amines?
The molecular structures of allyl-, allenyl-, propargyl-, vinyl-, ethynyl-, phenyl-, benzyl-, and chloromethyl-phosphine have been determined from gas-phase electron diffraction data employing the SARACEN method. The experimental geometric parameters are compared with those obtained using ab initio calculations performed at the MP2 level using both Pople-type basis sets and the correlation-consistent basis sets of Dunning. The structure and conformational behavior of each molecule have been analyzed and, where possible, comparisons made to the analogous amine. For systems with multiple conformers, differences in the CCP bond angle of approximately 5 degrees between conformers are common. Trends in the key parameters are identified and compared with those found in similar systems.
Noble-Eddy
Robert
R
School of Chemistry, University of Edinburgh, West Mains Road, Edinburgh EH9 3JJ, UK.
Masters
Sarah L
SL
Rankin
David W H
DW
Wann
Derek A
DA
Robertson
Heather E
HE
Khater
Brahim
B
Guillemin
Jean-Claude
JC
D000588:Amines / Q000737:chemistry; D003198:Computer Simulation; D004583:Electrons; D005740:Gases / Q000737:chemistry; D008956:Models, Chemical; D008958:Models, Molecular; D015394:Molecular Structure; D010720:Phosphines / Q000138:chemical synthesis / Q000737:chemistry*; D011789:Quantum Theory
D000588:Amines; D005740:Gases; D010720:Phosphines