Accuracy

n-butyl lithium    141 n-Butyl lithium

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    #  Species Formula
   131 trans-2-Butene (Geo)C4H8
   132 trans-2-ButeneC4H8
   133 Isobutyl, cationC4H9
   134 IsobutylC4H9
   135 n-Butane (Geo)C4H10
   136 Isobutane (Geo)C4H10
   137 IsobutaneC4H10
   138 n-Butane, transC4H10
   139 t-butyl lithium (Geo)H9LiC4
   140 n-Butyl lithium (Geo)H9LiC4
   141 n-Butyl lithium H9LiC4
   142 t-Butyl lithiumH9LiC4
   143 DiethylberylliumH10BeC4
   144 C4B2H6C4H6B2
   145 Cyclopentadienyl, anionC5H5
   146 Cyclopentadiene (Geo)C5H6
   147 CyclopentadieneC5H6
   148 1,2-Dimethyl cyclopropeneC5H8
   149 1,4-PentadieneC5H8
   150 1,cis-3-PentadieneC5H8
   151 1,trans-3-PentadieneC5H8


ΔHf: 9.5 kcal/mol,     REF: Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
  
 PM7
n-Butyl lithium
 H=9.5 HR=PW91D
 Li     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.97977435 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.49873763 +1  106.5390059 +1    0.0000000 +0     2     1     0
  C     1.54926416 +1  110.6231815 +1  179.8833901 +1     3     2     1
  C     1.52957774 +1  111.5765107 +1  179.9760265 +1     4     3     2
  H     1.07676360 +1  106.5754985 +1  121.7888599 +1     2     1     3
  H     1.07670670 +1  106.5379178 +1  116.3633123 +1     2     1     6
  H     1.10746533 +1  111.7469147 +1  120.5188372 +1     3     2     4
  H     1.10785233 +1  111.6745453 +1  119.1166962 +1     3     2     8
  H     1.10380432 +1  109.1534432 +1  122.4749267 +1     4     3     5
  H     1.10392928 +1  109.1479749 +1  115.1587820 +1     4     3    10
  H     1.09453907 +1  111.1265931 +1  -60.0892861 +1     5     4     3
  H     1.09459528 +1  111.1260850 +1  119.8734043 +1     5     4    12
  H     1.09488860 +1  111.1571666 +1  120.0504859 +1     5     4    13