A simple method for calculating the force fields of M(CO)(5)L and square pyramidal M(CO)(5) complexes


Kaya C.

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, cilt.52, sa.6, ss.615-618, 1996 (SCI-Expanded) identifier identifier

Özet

A relationship between the interaction constant of cis-COeq-COax and the observed (CO)-C-12-O-16 stretching frequencies has been derived to solve the secular equations for M(CO5)L and M(CO)(5) complexes which belong to C-4v symmetry. The solution obtained has led to the relations by which carbonyl stretching force constants and interaction constants can be calculated directly from (CO)-C-12-O-16 stretching frequencies. The calculated force constants for complexes containing a wide variety of M and L have been found to be in excellent agreement with those obtained from isotopic enrichment studies.