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. Author manuscript; available in PMC: 2019 Apr 17.
Published in final edited form as: J Org Chem. 2018 Nov 19;83(23):14658–14666. doi: 10.1021/acs.joc.8b02537

Table 1.

Force Constants Computed at the M06–2X/6–31G(d) Level of Theory for Bending of the C5–X Bonds and for the out-of-Plane Motion of the C5 Atom from the Plane of the Cyclopentadiene

C5–X bending of C5–X bond
(mDyne/Å)		 out-of-plane bending of C5 atom
(mDyne/Å)
C5–F 0.097 1.20
C5–Cl 0.064 1.12
C5–Br 0.047 0.80
C5–CH3 0.047 0.56
C5–NH2 0.049 0.79
C5–OH 0.066 0.97
C5–SH 0.048 1.20
C –SiH 0.032 0.84