Chemical Education Today
Corrections J. Chem. Educ. 2007, 84, 1056–1061 The article “Getting the Weights of Lewis Structures out of Hückel Theory: Hückel–Lewis Configuration Interaction (HL-CI)”, by Stéphane Humbel ( J. Chem. Educ. 2007, 84,
1056–1061), has an incorrectly printed table on p 1059. Table 1 should have appeared as shown below. Readers may find the emended PDF file at JCE Online: http://www.jce.divched.org/Journal/Issues/2007/Jun/ jceSubscriber/p1056.pdf .
Table 1. Tested Examples Type
Structures
Energies
Details
HL-CI
NRT-a
NRT-b
Amide
Etot = 4α + 6.55β
HI-II = +0.71β
(hN:=1.37, kCN:=0.89
EI = 4α + 6.04β
∆EI = –0.51β
66
66
69c
EII = 4α + 5.56β
∆EII = –0.99β
34
34
31
Etot = 4α + 4.47β
HI-II = +1.08β
EI = 4α + 4.00β
∆EI = –0.47β
84
78
82
EII = 4α + 2.00β
∆EII = –2.47β
16
22
18
Acrolein
Etot = 4α + 5.81β
HI-II = +0.97β
(hO.=0.97, kCO.=1.06)
EI = 4α + 5.30β
∆EI = –0.50β
79
85
90
EII = 4α + 3.94β
∆EII = –1.87β
21
15
10
Enamine
Etot = 4α + 5.08β
HI-II = +0.70β
(hN:=1.37, kCN:=0.89)
EI = 4α + 4.74β
∆EI = –0.34β
81
79
83
EII = 4α + 3.62β
∆EII = –1.46β
19
21
17
α-Imino carbonium
Etot = 2α + 3.18β
HI-II = +0.82β
(hN.=0.51, kCN.=1.02)
EI = 2α + 2.61β
∆EI = –0.57β
68
68
73
EII = 2α + 2.00β
∆EII = –1.18β
32
32
27
Formic acid
Etot = 4α + 7.70β
HI-II = +0.51β
(hO.=0.97, kCO.=1.06
EI = 4α + 7.48β
∆EI = –0.22β
85
73
78
hO:=2.09, kCO:=0.66)
EII = 4α + 6.50β
∆EII = –1.20β
15
26
22
Enolate
Etot = 4α + 6.32β
HI-II = +0.50β
(hO:=2.09, kCO:=0.66)
EI = 4α + 6.18β
∆EI = –0.14β
93
60
63
EII = 4α + 4.56β
∆EII = –1.76β
7
40
37
Enol
Etot = 4α + 6.32β
HI-II = +0.50β
(hO:=2.09, kCO:=0.66)
EI = 4α + 6.18β
∆EI = –0.14β
93
86
90
EII = 4α + 4.56β
∆EII = –1.76β
07
14
10
hO.=0.97, kCO.=1.06)
d
Butadiene
a-
c
b-
NRT calculations with B3LYP/6-31+G(d) geometries and wave functions. NRT calculations with B3LYP/6-31+G(d) geometries and HF/6-31+G(d) c d wave functions. Data for resonance structure I is given in the top row and data for structure II in the bottom row. Heteroatoms, X, are incorporated as αX = α + hXβ and βXY = kXYβ, where the default values of the parameters, hX and kXY, are taken from Van–Catledge’s list.
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Vol. 84 No. 8 August 2007
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Journal of Chemical Education
1277
