____________________________________________________________________________ | | | KRA - SINGLE ISOTOPIC SUBSTITUTION - Various permutations | | of Kraitchman's equations for symmetric/asymmetric tops | |____________________________________________________________________________| version 4a.IV.2017 Zbigniew KISIEL ------------------------------------------------------------------------------ glycoaldehyde (H2O)_5 C2H4O2 + 5 x H2O = C2 H14 O7 ------------------------------------------------------------------------------ parent species Planar calculation will be made from I.a and I.b = I.c - I.a ------------------------------------------------------------------------------ O(2) ------------------------------------------------------------------------------ The parent species: X, Y, Z = 1021.94440000 905.49198000 753.22990000 eX, eY, eZ = 0.00061000 0.00053000 0.00045000 IX, IY, IZ = 494.52691252 558.12643299 670.94921338 eIX,eIY,eIZ = 0.00029518 0.00032668 0.00040084 PX, PY, PZ = 367.27436693 303.67484646 190.85206607 Mass = 150.07395100 The isotopic species: X, Y, Z = 1009.18880000 889.90470000 742.11910000 eX, eY, eZ = 0.00160000 0.00150000 0.00110000 IX, IY, IZ = 500.77746493 567.90239326 680.99447771 eIX,eIY,eIZ = 0.00079395 0.00095724 0.00100940 PX, PY, PZ = 374.05970302 306.93477469 193.84269024 Mass change = 2.00424640 Total mass = 152.07819740 M DM/(M+DM) = 1.97783233 KRAITCHMAN RESULTS: Modified values used for PLANAR calculation: parent IX,IY = 494.52691252 176.42230086 <-- Ib recalculated isotopicIX,IY = 500.77746493 180.21701278 <-- Ib recalculated a b PLANAR: 1.39869 +- 0.00025 1.76709 +- 0.00012 +Costain err. 1.39869 +- 0.00110 1.76709 +- 0.00086 a b c NONPLANAR: 1.78876 +- 0.00011 1.33256 +- 0.00017 1.27106 +- 0.00018 +Costain err. 1.78876 +- 0.00085 1.33256 +- 0.00114 1.27106 +- 0.00119 R= 2.56729 +- 0.00102 DIX,DIY,DIZ = 6.25055241 9.77596026 10.04526432 DPX,DPY,DPZ = 6.78533609 3.25992823 2.99062417 IXY,IXZ,IYZ = -63.59952047 -176.42230086 -112.82278039 ------------------------------------------------------------------------------ O(3) ------------------------------------------------------------------------------ The parent species: X, Y, Z = 1021.94440000 905.49198000 753.22990000 eX, eY, eZ = 0.00061000 0.00053000 0.00045000 IX, IY, IZ = 494.52691252 558.12643299 670.94921338 eIX,eIY,eIZ = 0.00029518 0.00032668 0.00040084 PX, PY, PZ = 367.27436693 303.67484646 190.85206607 Mass = 150.07395100 The isotopic species: X, Y, Z = 996.64910000 903.37500000 739.29990000 eX, eY, eZ = 0.00170000 0.00130000 0.00110000 IX, IY, IZ = 507.07817716 559.43435329 683.59133946 eIX,eIY,eIZ = 0.00086493 0.00080505 0.00101711 PX, PY, PZ = 367.97375779 315.61758167 191.46059550 Mass change = 2.00424640 Total mass = 152.07819740 M DM/(M+DM) = 1.97783233 KRAITCHMAN RESULTS: Modified values used for PLANAR calculation: parent IX,IY = 494.52691252 176.42230086 <-- Ib recalculated isotopicIX,IY = 507.07817716 176.51316229 <-- Ib recalculated a b PLANAR: 0.21852 +- 0.00171 2.51876 +- 0.00009 +Costain err. 0.21852 +- 0.00707 2.51876 +- 0.00060 a b c NONPLANAR: 0.53500 +- 0.00032 2.46410 +- 0.00009 0.58446 +- 0.00040 +Costain err. 0.53500 +- 0.00282 2.46410 +- 0.00062 0.58446 +- 0.00260 R= 2.58836 +- 0.00101 DIX,DIY,DIZ = 12.55126464 1.30792029 12.64212607 DPX,DPY,DPZ = 0.69939086 11.94273521 0.60852943 IXY,IXZ,IYZ = -63.59952047 -176.42230086 -112.82278039 ------------------------------------------------------------------------------ O(4) ------------------------------------------------------------------------------ The parent species: X, Y, Z = 1021.94440000 905.49198000 753.22990000 eX, eY, eZ = 0.00061000 0.00053000 0.00045000 IX, IY, IZ = 494.52691252 558.12643299 670.94921338 eIX,eIY,eIZ = 0.00029518 0.00032668 0.00040084 PX, PY, PZ = 367.27436693 303.67484646 190.85206607 Mass = 150.07395100 The isotopic species: X, Y, Z = 1018.52630000 884.57710000 737.55700000 eX, eY, eZ = 0.00160000 0.00140000 0.00120000 IX, IY, IZ = 496.18650878 571.32273592 685.20671474 eIX,eIY,eIZ = 0.00077946 0.00090422 0.00111483 PX, PY, PZ = 380.17147093 305.03524380 191.15126498 Mass change = 2.00424640 Total mass = 152.07819740 M DM/(M+DM) = 1.97783233 KRAITCHMAN RESULTS: Modified values used for PLANAR calculation: parent IX,IY = 494.52691252 176.42230086 <-- Ib recalculated isotopicIX,IY = 496.18650878 189.02020595 <-- Ib recalculated a b PLANAR: 2.53037 +- 0.00015 0.89770 +- 0.00023 +Costain err. 2.53037 +- 0.00061 0.89770 +- 0.00169 a b c NONPLANAR: 2.52399 +- 0.00009 0.90836 +- 0.00029 0.40533 +- 0.00059 +Costain err. 2.52399 +- 0.00060 0.90836 +- 0.00168 0.40533 +- 0.00375 R= 2.71292 +- 0.00097 DIX,DIY,DIZ = 1.65959626 13.19630292 14.25750135 DPX,DPY,DPZ = 12.89710401 1.36039735 0.29919892 IXY,IXZ,IYZ = -63.59952047 -176.42230086 -112.82278039 ------------------------------------------------------------------------------ O(5) ------------------------------------------------------------------------------ The parent species: X, Y, Z = 1021.94440000 905.49198000 753.22990000 eX, eY, eZ = 0.00061000 0.00053000 0.00045000 IX, IY, IZ = 494.52691252 558.12643299 670.94921338 eIX,eIY,eIZ = 0.00029518 0.00032668 0.00040084 PX, PY, PZ = 367.27436693 303.67484646 190.85206607 Mass = 150.07395100 The isotopic species: X, Y, Z = 1003.79769000 891.41480000 752.98430000 eX, eY, eZ = 0.00093000 0.00110000 0.00100000 IX, IY, IZ = 503.46699732 566.94033900 671.16805609 eIX,eIY,eIZ = 0.00046645 0.00069960 0.00089134 PX, PY, PZ = 367.32069889 303.84735721 199.61964011 Mass change = 2.00424640 Total mass = 152.07819740 M DM/(M+DM) = 1.97783233 KRAITCHMAN RESULTS: Modified values used for PLANAR calculation: parent IX,IY = 494.52691252 176.42230086 <-- Ib recalculated isotopicIX,IY = 503.46699732 167.70105877 <-- Ib recalculated a b PLANAR: 2.12918*i+- 0.00014 2.15501 +- 0.00007 +Costain err. 2.12918*i+- 0.00072 2.15501 +- 0.00070 a b c NONPLANAR: 0.14900 +- 0.00110 0.28373 +- 0.00056 2.10734 +- 0.00008 +Costain err. 0.14900 +- 0.01013 0.28373 +- 0.00532 2.10734 +- 0.00072 R= 2.13156 +- 0.00123 DIX,DIY,DIZ = 8.94008480 8.81390601 0.21884271 DPX,DPY,DPZ = 0.04633196 0.17251075 8.76757405 IXY,IXZ,IYZ = -63.59952047 -176.42230086 -112.82278039 ------------------------------------------------------------------------------ O(6) ------------------------------------------------------------------------------ The parent species: X, Y, Z = 1021.94440000 905.49198000 753.22990000 eX, eY, eZ = 0.00061000 0.00053000 0.00045000 IX, IY, IZ = 494.52691252 558.12643299 670.94921338 eIX,eIY,eIZ = 0.00029518 0.00032668 0.00040084 PX, PY, PZ = 367.27436693 303.67484646 190.85206607 Mass = 150.07395100 The isotopic species: X, Y, Z = 995.60610000 904.70140000 738.99710000 eX, eY, eZ = 0.00140000 0.00120000 0.00130000 IX, IY, IZ = 507.60939382 558.61415590 683.87143725 eIX,eIY,eIZ = 0.00071379 0.00074095 0.00120303 PX, PY, PZ = 367.43809967 316.43333758 191.17605623 Mass change = 2.00424640 Total mass = 152.07819740 M DM/(M+DM) = 1.97783233 KRAITCHMAN RESULTS: Modified values used for PLANAR calculation: parent IX,IY = 494.52691252 176.42230086 <-- Ib recalculated isotopicIX,IY = 507.60939382 176.26204343 <-- Ib recalculated a b PLANAR: 0.29045*i+- 0.00135 2.57253 +- 0.00008 +Costain err. 0.29045*i+- 0.00534 2.57253 +- 0.00059 a b c NONPLANAR: 0.25701 +- 0.00066 2.53944 +- 0.00009 0.42721 +- 0.00056 +Costain err. 0.25701 +- 0.00587 2.53944 +- 0.00060 0.42721 +- 0.00356 R= 2.58792 +- 0.00101 DIX,DIY,DIZ = 13.08248129 0.48772291 12.92222387 DPX,DPY,DPZ = 0.16373274 12.75849113 0.32399017 IXY,IXZ,IYZ = -63.59952047 -176.42230086 -112.82278039 ------------------------------------------------------------------------------