Accuracy

bicyclopentadienyl methyl titanium chloride   2948 Bicyclopentadienyl methyl titanium chloride

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

    

    #  Species Formula
  2938 Ti(Cp)2(4-CF3C6H4)2C24H18F6Ti
  2939 Bicyclopentadienyl titanium di(trifluoroacetate)C14H10O4F6Ti
  2940 ((Me)3SiCH2)4TiC16H44Si4Ti
  2941 Ti(IV)N4 (VIRLAJ) (Geo)C16H44N4Si4Ti
  2942 Bicyclopentadienyl dithioethyl titaniumC14H20S2Ti
  2943 Bicyclopentadienyl dithiopropyl titaniumC16H24S2Ti
  2944 Ti(Cp)2(SC6H5)2C22H20S2Ti
  2945 TiClClTi
  2946 Titanium(I) chloride (Geo)ClTi
  2947 Titanium(I) chlorideClTi
  2948 Bicyclopentadienyl methyl titanium chloride C11H13ClTi
  2949 Ti(IV)ClC14 (RIRWUK) (Geo)C13H11ClTi
  2950 Ti(IV)ClC14C13H11ClTi
  2951 Bicyclopentadienyl phenyl titanium chlorideC16H15ClTi
  2952 TiCl(NH2)3 (Geo)H6N3ClTi
  2953 TiClOOClTi
  2954 Ti(III)Cp2ClP (DEWXEI) (Geo)C13H19PClTi
  2955 Ti(IV)S6Cl (CSACTI) (Geo)C6H9S6ClTi
  2956 Ti(IV)S6ClC6H9S6ClTi
  2957 Titanium dichlorideCl2Ti
  2958 Bicyclopentadienyl titanium dichlorideC10H10Cl2Ti


ΔHf: -29.9 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.
  
 PM7
Bicyclopentadienyl methyl titanium chloride
 H=-29.85 HR=NIST
 Ti     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     2.37894233 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.43417110 +1   71.6274668 +1    0.0000000 +0     2     1     0
  C     1.44323551 +1  107.7048087 +1   65.4903033 +1     3     2     1
  C     1.42787771 +1  108.0032288 +1   -0.1936681 +1     4     3     2
  C     1.43652963 +1   73.1387783 +1  116.1642112 +1     2     1     3
  H     1.08298803 +1  131.0304872 +1 -121.2202886 +1     2     1     3
  H     1.08101209 +1  125.2721383 +1 -129.5532168 +1     3     2     1
  H     1.08143695 +1  125.1944819 +1  167.4993550 +1     4     3     2
  H     1.08324375 +1  125.6823790 +1  170.6324070 +1     5     4     3
  H     1.08265442 +1  125.4172557 +1  127.0124150 +1     6     2     1
  C     2.39565259 +1  150.0526034 +1   90.6053999 +1     1     2     3
  C     1.43177527 +1   73.3195235 +1 -137.7168091 +1    12     1     2
  C     1.42800962 +1  108.2464489 +1   62.7658649 +1    13    12     1
  C     1.44288430 +1  108.0049794 +1    0.5309598 +1    14    13    12
  C     1.43680135 +1   71.6673052 +1  -21.6225136 +1    12     1     2
  H     1.08246192 +1  130.3414684 +1   99.7400832 +1    12     1     2
  H     1.08321926 +1  125.3810304 +1 -126.1180512 +1    13    12     1
  H     1.08151707 +1  125.4722759 +1  168.2326602 +1    14    13    12
  H     1.08117536 +1  125.1122189 +1  165.1605229 +1    15    14    13
  H     1.08310411 +1  125.3073122 +1  129.2373435 +1    16    12     1
  C     2.23997775 +1   72.6942775 +1  136.4974158 +1     1     2     3
 Cl     2.24859403 +1  116.5288434 +1 -140.5724733 +1     1     2     3
  H     1.09540936 +1  105.9584838 +1   59.5936030 +1    22     1     2
  H     1.09469045 +1  106.6446619 +1  175.2516253 +1    22     1     2
  H     1.09069078 +1  116.6500295 +1  -62.2673686 +1    22     1     2