Back to Features of PM6

Individual Molecules (Home)

146 t-Butyl lithium

(Previous)     (Back)     (Next)
     

  #           Species Formula
  136 trans-2-ButeneC4H8
  137 Isobutyl, cationC4H9
  138 IsobutylC4H9
  139 n-Butane (Geo)C4H10
  140 Isobutane (Geo)C4H10
  141 IsobutaneC4H10
  142 n-Butane, transC4H10
  143 t-butyl lithium (Geo)C4H9Li
  144 n-Butyl lithium (Geo)C4H9Li
  145 n-Butyl lithiumC4H9Li
  146 t-Butyl lithium C4H9Li
  147 DiethylberylliumCH10Be4
  148 C4B2H6C4H6B2
  149 Cyclopentadienyl, anionC5H5
  150 Cyclopentadiene (Geo)C5H6
  151 CyclopentadieneC5H6
  152 1,2-Dimethyl cyclopropeneC5H8
  153 1,4-PentadieneC5H8
  154 1,cis-3-PentadieneC5H8
  155 1,trans-3-PentadieneC5H8
  156 Bicyclo(2.1.0)-pentaneC5H8



DHf: 21.2 kcal/mol,     REF: M. Sana, G. Leroy, and C. Wilante, Organometallics, 10, 264 (1991)
Dipole: 6.3 Debye,     REF: E. Anders, R. Koch, and P. Freunscht, J. Comp. Chem., 14, 1301-1312 (1993).

  
 SYMMETRY
t-Butyl lithium
 D=6.33 DR=AKF1993 H=21.2 HR=SLW1991
 Li         0.00000000 +0    0.0000000 +0    0.0000000 +0                      0.0000
  C         1.97154442 +1    0.0000000 +0    0.0000000 +0    1    0    0       0.0000
  C         1.51427562 +1  106.0270492 +1    0.0000000 +0    2    1    0       0.0000
  C         1.51427562 +0  106.0270492 +0  120.0000000 +0    2    1    3       0.0000
  C         1.51427562 +0  106.0270492 +0 -120.0000000 +0    2    1    3       0.0000
 XX         1.00000000 +0  129.4776231 +1    0.0000000 +0    3    2    1
 XX         1.00000000 +0  129.4776231 +0    0.0000000 +0    4    2    1
 XX         1.00000000 +0  129.4776231 +0    0.0000000 +0    5    2    1
  H         1.09865678 +1  111.3161449 +1  180.0000000 +0    3    2    1       0.0000
  H         1.09348550 +1   54.2055121 +1   90.0000000 +0    3    6    2       0.0000
  H         1.09348550 +0   54.2055121 +0  -90.0000000 +0    3    6    2       0.0000
  H         1.09865678 +0  111.3161449 +0  180.0000000 +0    4    2    1       0.0000
  H         1.09348550 +0   54.2055121 +0   90.0000000 +0    4    7    2       0.0000
  H         1.09348550 +0   54.2055121 +0  -90.0000000 +0    4    7    2       0.0000
  H         1.09865678 +0  111.3161449 +0  180.0000000 +0    5    2    1       0.0000
  H         1.09348550 +0   54.2055121 +0   90.0000000 +0    5    8    2       0.0000
  H         1.09348550 +0   54.2055121 +0  -90.0000000 +0    5    8    2       0.0000