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Advances in Chemistry
Table of Contents
Advances in Chemistry
/
2016
/
Article
/
Tab 3
/
Research Article
Relationship of QTAIM and NOCV Descriptors with Tolman’s Electronic Parameter
Table 3
Computed CO stretching frequencies, donor energy components, and interaction energies between fragments, determined by NOCV calculations for Ni(CO)
3
L complexes.
Ligand
(CO)
PF
3
2117
−19.3
−30.8
PMe
3
2073
−28.7
−38.4
PMe
2
Ph
2074
−28.1
−37.8
PPh
3
2077
−25.9
−34.8
P(p-Tol)
3
2075
−26.5
−35.5
P(o-Tol)
3
2075
−24.8
−31.0
PCy
3
2066
−40.1
−30.6
Pr
3
2069
−29.7
−37.2
Bu
3
2064
−28.7
−36.9
P(CF
3
)
3
2110
−19
−30.2
PTA
2079
−27.7
−37.0
P(OMe)
3
2088
−26.0
−36.4
P(OPh)
3
2095
−22.6
−33.6