ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Ab initio self-consistent field (SCF) molecular orbital calculations were carried out at the MP2/431G* level to determine the effect of substituent groups, —F, —NH2, —OH, —CH3, CH2=CH—, and H—C≡C - on the C≡P triple bond. Although there are considerable differences between the electronegativities of these substituent groups, a characteristic feature found in phospha alkyne derivatives is the weak sensitivity of the C≡P bond length to the substituent at the carbon atom. The molecular electrostatic potential analysis clearly reflects the strength of the electronegativity of these substituent groups and their ability to attract the polarizable charge from the C≡P triple bond. MEP analyzes further indicates that these derivatives of phospha alkynes are most likely to attract incoming electrophiles to the π-electron region of the C≡triple bond. Transition metals are coordinated “sideways” with phospha alkynes, and in this configuration, the lone-pair electrons of the phosphorus atom are unlikely to interact with the metal. © 1992 John Wiley & Sons, Inc.
Additional Material:
5 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560440303
