Accuracy

triphenylborane    387 Triphenylborane

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    #  Species Formula
   377 HeptadecaneC17H36
   378 p-TerphenylC18H14
   379 2,5-Diphenyl-1,5-hexadieneC18H18
   380 3,4,5,6-TetramethylphenanthreneC18H18
   381 [3.3]ParacyclophaneC18H20
   382 1,1'-(1,1,2,2-Tetramethyl-1,2-ethanediyl)bis-benzeneC18H22
   383 DodecylcyclohexaneC18H36
   384 n-TridecylcyclopentaneC18H36
   385 1,1,2,2-Tetra-t-butylethaneC18H38
   386 OctadecaneC18H38
   387 Triphenylborane H15BC18
   388 TricyclohexylboraneH33BC18
   389 Tri-n-hexylboraneH39BC18
   390 2,6-Diphenyl-1,6-heptadieneC19H20
   391 n-TetradecylcyclopentaneC19H38
   392 n-TridecylcyclohexaneC19H38
   393 NonadecaneC19H40
   394 9,10-Dihydro-9,10[1',2']benzanthraceneC20H14
   395 3,9-Dimethylbenz[a]anthraceneC20H16
   396 5,6-Dimethyl chryseneC20H16
   397 9,10-Dimethyl-1,2-benzanthraceneC20H16


ΔHf: 63.9 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
Triphenylborane
 H=63.9 HR=PW91D
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.39411691 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.39419819 +1  119.9966616 +1    0.0000000 +0     2     1     0
  C     1.39506740 +1  119.8894270 +1    0.9218881 +1     3     2     1
  C     1.39511358 +1  120.1175546 +1   -0.4122109 +1     4     3     2
  C     1.39409110 +1  120.0946060 +1   -0.4996304 +1     1     2     3
  B     1.55765917 +1  119.9540464 +1  179.6202557 +1     4     3     2
  C     1.55769945 +1  119.9984272 +1 -142.7394426 +1     7     4     3
  C     1.39507436 +1  119.9651883 +1   37.3924687 +1     8     7     4
  C     1.39419446 +1  119.8976636 +1  179.5649174 +1     9     8     7
  C     1.39407926 +1  120.0049614 +1    0.9022287 +1    10     9     8
  C     1.39413878 +1  120.0694003 +1   -0.4445088 +1    11    10     9
  C     1.39513617 +1  119.9225246 +1 -142.5568684 +1     8     7     4
  C     1.55761611 +1  120.0162804 +1   37.3684876 +1     7     4     3
  C     1.39509211 +1  119.9427900 +1   37.2729689 +1    14     7     4
  C     1.39413932 +1  119.9022682 +1  179.4856250 +1    15    14     7
  C     1.39410035 +1  120.0029351 +1    0.9327474 +1    16    15    14
  C     1.39412746 +1  120.0665125 +1   -0.4606148 +1    17    16    15
  C     1.39519370 +1  119.9415300 +1 -142.7763377 +1    14     7     4
  H     1.08763842 +1  119.9504535 +1  179.5335615 +1     1     2     3
  H     1.08721492 +1  120.0125039 +1  179.8173997 +1     2     1     6
  H     1.09053881 +1  119.4308608 +1 -179.2097014 +1     3     2     1
  H     1.09056641 +1  120.6815430 +1  179.6025817 +1     5     4     3
  H     1.08724142 +1  120.0109630 +1  179.8949012 +1     6     1     2
  H     1.09057030 +1  120.6728174 +1   -0.3143200 +1     9     8     7
  H     1.08722183 +1  119.9775242 +1 -179.4048973 +1    10     9     8
  H     1.08763596 +1  119.9642676 +1  179.5376088 +1    11    10     9
  H     1.08723171 +1  120.0119033 +1  179.8345244 +1    12    11    10
  H     1.09058899 +1  120.6743426 +1   -0.3638837 +1    13     8     7
  H     1.09053715 +1  120.6767442 +1   -0.3796836 +1    15    14     7
  H     1.08720651 +1  119.9814813 +1 -179.3703818 +1    16    15    14
  H     1.08761448 +1  119.9615434 +1  179.5497693 +1    17    16    15
  H     1.08726444 +1  120.0120862 +1  179.8608767 +1    18    17    16
  H     1.09060230 +1  120.6679472 +1   -0.3101341 +1    19    14     7