Cyclopentadienyl and related (CH)5+ cations - Journal of the

Cyclopentadienyl and related (CH)5+ cations. Warren J. Hehre, and Paul v. R. Schleyer. J. Am. Chem. Soc. , 1973, 95 (17), pp 5837–5839. DOI: 10.1021...
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5837 H

H

H

H

1,118

-2

3 -

3692

289.7

269,7

268.5

II13.8)

134n4)

114,4)

11381)

-I

4 -

1,428

1,417

16 -

1,470

17 -

43,O

174,7

(0)

(131.7)

(108#2)

Figure 2. Geometries (bond lengths in A), heats of formation (kcal/mol), and (in parentheses) relative energies (kcal/mol) of (CH);- Isomers.

-5

6 -

257.2

256,9

(1.91

11.11

tract F44620-71-C-0119 and by the Robert A. Welch Foundation through Grant F-126. (01

Figure 1 . Geometries (bond lengths in A), heats of formation (kcal/mol), and (in parentheses) relative energies (kcal/mol) of (CH)5+isomers.

state, i.e., a change in the angle 4 (in 11) from