Accuracy

bicyclopentadienyl titanium di(trichloroacetate)   2995 Bicyclopentadienyl titanium di(trichloroacetate)

(Previous)     (Back)     (Next)         Geometry predicted using PM7

    

    #  Species Formula
  2985 TiCl4(NH3) (Geo)H3NCl4Ti
  2986 TiCl4(NH3)2 trans (Geo)H6N2Cl4Ti
  2987 Ti(IV)Cl4N2 (DIFWAQ) (Geo)C4H6N2Cl4Ti
  2988 Ti(IV)Cl4N2 (GAMGAC) (Geo)C10H10N2Cl4Ti
  2989 Ti(IV)Cl4O2 (BOMFAK) (Geo)C4H10O2Cl4Ti
  2990 Ti(IV)Cl4O2C4H10O2Cl4Ti
  2991 Ti(IV)Cl4S(=) (GERHAM) (Geo)SCl4Ti
  2992 Ti(IV)Cl6(2-) (BARMAJ) (Geo)Cl6Ti
  2993 Ti(IV)Cl6(2-)Cl6Ti
  2994 Ti(III)Cl6 2T2gCl6Ti
  2995 Bicyclopentadienyl titanium di(trichloroacetate) C14H10O4Cl6Ti
  2996 Ti(II)(C6H6)Cl4 (BELYIA01) (Geo)C6H6Al2Cl8Ti
  2997 Titanium, dimer (Geo)Ti2
  2998 Ti(IV)2OCl4Cp2 (CYTIDC) (Geo)C10H10OCl4Ti2
  2999 Cl2(C2H5O)Ti-(C2H5O)2-TiCl2(C2H5O) (Geo)C8H20O4Cl4Ti2
  3000 Ti(IV)2O6Cl6 (YARSOZ) r (Geo)C10H20O6Cl6Ti2
  3001 Ti(III)2Cl6(PMe3)3 (LETMIG) (Geo)C12H36P4Cl6Ti2
  3002 Ti(IV)2Cl9(MeCN)2 (MALYAZ) r (Geo)C4H6N2Cl8Ti2
  3003 Ti(IV)2Cl9(MeCN)2C4H6N2Cl8Ti2
  3004 Ti(IV)2Cl8O2 (GEXSAD) (Geo)C8H16O2Cl8Ti2
  3005 Ti(IV)2Cl8O2 (CLNMTI) (Geo)C2H6N2O4Cl8Ti2


ΔHf: -230.7 kcal/mol,     REF: NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
  
 SHIFT=80 PM7
Bicyclopentadienyl titanium di(trichloroacetate)
 H=-230.7 HR=NIST
 Ti     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     2.38441622 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     2.39209191 +1   34.9868175 +1    0.0000000 +0     1     2     0
  C     1.42725535 +1   71.1157525 +1 -117.2685866 +1     3     1     2
  C     1.44842160 +1  107.7814997 +1   64.8410015 +1     4     3     1
  C     1.43675022 +1  107.7218768 +1  -65.2800416 +1     2     3     1
  C     2.38750791 +1  116.4966154 +1 -172.9829197 +1     1     3     2
  C     1.43637237 +1   72.4037508 +1  161.4384295 +1     7     1     3
  C     1.43588712 +1  107.8275181 +1   65.2791847 +1     8     7     1
  C     1.42621358 +1  108.3350371 +1   -2.9075749 +1     9     8     7
  C     2.35353380 +1  106.8522846 +1  150.6284851 +1     1     3     2
  O     1.86696822 +1   74.7951646 +1 -107.0818707 +1     1     3     2
  O     1.87582811 +1  117.9136822 +1  -14.2942591 +1     1     3     2
  C     1.30172503 +1  178.8688211 +1   97.8769646 +1    12     1     3
  O     1.20130924 +1  123.1283197 +1   35.7815995 +1    14    12     7
  C     1.52957516 +1  111.9884367 +1 -145.8702759 +1    14    12     7
 Cl     1.73993719 +1  111.2176371 +1   43.8875767 +1    16    14    12
 Cl     1.75058480 +1  110.2912769 +1  165.8100773 +1    16    14    12
 Cl     1.76396486 +1  106.7060606 +1  -75.8055395 +1    16    14    12
  C     1.29447678 +1  179.1996732 +1 -104.0870023 +1    13     1     3
  O     1.20043699 +1  125.1659993 +1  102.2960604 +1    20    13     9
  C     1.53936307 +1  112.5181958 +1  -78.2401868 +1    20    13     9
 Cl     1.74717910 +1  109.6196166 +1  144.5386648 +1    22    20    13
 Cl     1.75967441 +1  112.3381174 +1   23.8522573 +1    22    20    13
 Cl     1.75408991 +1  107.2273130 +1  -96.0812963 +1    22    20    13
  H     1.08305020 +1  125.7503444 +1  127.9192096 +1     2     3     1
  H     1.08381778 +1  129.6535375 +1  -87.7539570 +1     3     1    11
  H     1.08151156 +1  125.5805483 +1 -129.3625736 +1     4     3     1
  H     1.08158858 +1  124.9192883 +1  165.9454999 +1     5     4     3
  H     1.08082377 +1  125.1248646 +1 -165.9999421 +1     6     2     3
  H     1.08509721 +1  125.2559968 +1 -169.0084269 +1     7     8     9
  H     1.08305756 +1  125.4692989 +1  170.2439535 +1     8     7    11
  H     1.08231747 +1  125.0083515 +1  167.5619913 +1     9     8     7
  H     1.08119696 +1  125.6340960 +1  167.6335513 +1    10     9     8
  H     1.08159673 +1  131.3044618 +1  -11.1926695 +1    11     1     3