# Supplementary Material (ESI) for Perkin Transactions # This journal is © The Royal Society of Chemistry 2002 Paper Ref.: B201887J Title : Examining thermolysis reactions and tautomerism of 2-mercapto-5-methyl-1,3,4-thiadiazole and 2,5-dimercapto-1,3,4-thiadiazole. Calculated molecular structures of the McMT and DMcT isomers in cartesian coordinates. All coordinates calculated at B3LYP/6-311+G(d,p) level of theory with the Gaussian98 software. McMT 1 ------------------------------------- C -1.550553 0.124861 -0.000010 S -0.313646 -1.139656 -0.000057 N -1.072512 1.322304 -0.000052 C -3.013103 -0.171598 0.000086 N 0.289389 1.293069 -0.000023 C 0.958668 0.106165 -0.000026 S 2.594079 -0.117170 0.000051 H -3.564714 0.768826 -0.000461 H -3.296245 -0.748896 0.884300 H -3.296176 -0.749908 -0.883482 H 0.781999 2.175016 -0.000033 ------------------------------------- McMT 2 ------------------------------------- C 1.573072 0.147429 0.000104 N 1.063841 1.337963 -0.000054 N -0.305944 1.360687 -0.000159 C -0.827881 0.172258 -0.000104 S 0.349634 -1.127136 0.000202 C 3.038981 -0.137948 0.000247 H 3.333726 -0.708304 0.885023 H 3.333664 -0.709685 -0.883648 H 3.573238 0.812214 -0.000493 S -2.560117 -0.155983 -0.000229 H -2.883207 1.154690 -0.000443 ------------------------------------- McMT 3 ------------------------------------- C 1.63433 0.12341 0.00001 N 1.13726 1.31976 -0.00005 N -0.23171 1.35532 -0.00002 C -0.76971 0.17790 0.00011 S 0.39789 -1.13709 0.00000 C 3.09800 -0.17436 -0.00001 H 3.38840 -0.74716 0.88463 H 3.38825 -0.74798 -0.88416 H 3.63901 0.77197 -0.00048 S -2.52635 -0.01364 0.00001 H -2.51860 -1.36184 -0.00048 ------------------------------------- DMcT 1 ----------------------------------- N 0.69231 1.35169 -0.11150 C 1.29219 0.12464 -0.03768 N -0.69230 1.35169 0.11148 H 1.20002 2.14870 0.25478 S 0.00000 -1.09985 -0.00001 S 2.90934 -0.15486 0.01132 C -1.29219 0.12464 0.03768 H -1.20003 2.14871 -0.25474 S -2.90934 -0.15486 -0.01131 ----------------------------------- DMcT 2 ----------------------------------- N 0.70464 1.38345 -0.00003 C 1.18856 0.18833 0.00011 N -0.66082 1.32941 0.00012 S -0.01641 -1.10122 0.00012 S 2.91258 -0.18016 -0.00019 C -1.30965 0.13407 0.00084 H -1.16563 2.20450 -0.00039 S -2.93647 -0.12909 -0.00031 H 3.28174 1.11845 0.00014 ----------------------------------- DMcT 3 ----------------------------------- N 0.66281 -1.39121 0.00000 C 1.18266 -0.21273 0.00000 N -0.69825 -1.30083 0.00000 S 0.01100 1.10925 0.00000 S 2.93784 -0.01066 0.00000 C -1.31688 -0.08910 0.00000 H -1.22604 -2.16237 0.00000 S -2.93604 0.21656 0.00000 H 2.91052 1.33691 0.00000 ----------------------------------- DMcT 4 --------------------------------- N -0.68580 1.38573 -0.00025 C -1.19425 0.19376 0.00007 N 0.68580 1.38573 -0.00026 S -0.00000 -1.10081 -0.00030 S -2.92056 -0.16350 0.00024 C 1.19425 0.19376 0.00007 S 2.92056 -0.16350 0.00022 H -3.26428 1.14185 0.00012 H 3.26428 1.14185 0.00037 --------------------------------- DMcT 5 --------------------------------- N 0.68313 1.36474 -0.02669 C 1.19745 0.17562 -0.03366 N -0.68313 1.36473 0.02671 S 0.00000 -1.11823 -0.00002 S 2.94526 -0.06257 0.04114 C -1.19746 0.17561 0.03368 S -2.94526 -0.06258 -0.04115 H 2.94667 -1.28340 -0.53226 H -2.94674 -1.28316 0.53279 --------------------------------- DMcT 6 -------------------------------- S -2.94399 0.04764 0.00000 C -1.19376 -0.18855 0.00000 H -2.90122 1.39502 0.00000 N -0.68020 -1.37527 0.00000 S 0.00239 1.11011 0.00000 N 0.68970 -1.37451 0.00000 C 1.19806 -0.18166 0.00000 S 2.92437 0.17403 0.00000 H 3.26614 -1.13199 0.00000 --------------------------------