1. Experimental and theoretical studies of the phosphorus-hydrogen bond length and stretching mode of the phosphite anion
- Author
-
J. D. Trudeau, T. C. Stringfellow, and Thomas C. Farrar
- Subjects
Hydrogen bond ,General Engineering ,Bond order ,Bond length ,chemistry.chemical_compound ,Crystallography ,chemistry ,Computational chemistry ,Ab initio quantum chemistry methods ,Phosphite anion ,Molecule ,Molecular orbital ,Physical and Theoretical Chemistry ,Spectroscopy - Abstract
The P-H bond stretching frequencies of PHO 3 -2 , HPHO 3 - , and H 2 PHO 3 in aqueous solution were measured by using FT-IR spectroscopy; the values obtained were 2322.29, 2387.67, and 2435.33 cm -1 , respectively. Ab initio calculations were also performed on these molecules to compare the P-H bond lengths and stretching frequencies with experimental results. The average change in the P-H stretching frequency with bond length is found to be approximately 85 cm -1 /pm from the calculations and 11 cm -1 /pm from experiment. Changes in the P-H bond length and stretching frequency are explained in terms of a molecular orbital picture, where the bond undergoes changes in energy and hybridization upon conversion from one species to another
- Published
- 1993