Accessory Materials
Gaussian Archive entries for all B3LYP/6-311G** optimized structures in this study

Methyl (E)-2-(2-Methoxy-2-oxoethylidene)-[1,3]-diselenole-4-carboxylate, anti conformer
anti-2

1\1\GINC-UNIMELB-CHEMISTRY-PROCYON\FOpt\RB3LYP\6-311G(d,p)\C8H8O4Se2\CA
 RLHS\08-Mar-2003\0\\# B3LYP/6-311G** OPT=READFC GEOM=CHECKPOINT
  GUESS=READ\\trans-trans-anti conformation\\0,1\C,-1.769062495,0.72729
 256,-0.001666847\C,-1.7666095969,-0.6124558862,-0.0000271061\Se,-0.074
 7597138,-1.5072198838,0.0017757268\C,0.9157176964,0.1197355798,0.00022
 51462\Se,-0.1578576377,1.713056067,-0.0023085426\C,2.2684652606,0.1422
 708153,0.0008566978\C,2.9897415991,1.4035519658,-0.0001981698\O,2.4598
 913357,2.504077478,-0.001525797\O,4.3281161892,1.2306083492,0.00035485
 49\C,5.1111811125,2.4360790338,-0.0006589582\C,-3.0155780365,-1.404527
 412,0.0004306076\O,-4.1294720993,-0.9402400158,-0.0005406209\O,-2.7486
 587129,-2.729549086,0.0020663027\C,-3.8945767702,-3.6011626423,0.00270
 40408\H,-2.6989512961,1.2843557577,-0.0027572116\H,2.8461604099,-0.773
 3111532,0.0021806751\H,6.1481251048,2.1077941899,0.0012907493\H,4.8960
 771261,3.0344201132,0.8861658699\H,4.8985112329,3.0312972236,-0.890187
 3836\H,-3.4911037701,-4.6108011582,0.00498884\H,-4.5014340969,-3.42974
 37694,-0.887255445\H,-4.5030810806,-3.4263193207,0.8908592557\\Version
 =MacOSX-G98RevA.11\HF=-5413.8120465\RMSD=9.323e-09\RMSF=4.633e-05\Dipo
 le=0.348704,-0.7662776,0.0009387\PG=C01 [X(C8H8O4Se2)]\\@

Methyl (E)-2-(2-Methoxy-2-oxoethylidene)-[1,3]-diselenole-4-carboxylate, syn conformer
syn-2

1\1\GINC-UNIMELB-CHEMISTRY-PROCYON\FOpt\RB3LYP\6-311G(d,p)\C8H8O4Se2\CA
 RLHS\07-Mar-2003\0\\# B3LYP/6-311G** OPT=READFC GEOM=CHECKPOINT
  GUESS=READ\\cis-trans-anti conformation\\0,1\C,-1.683700642,0.6276031
 397,0.0012631811\C,-1.6861411894,-0.7119262175,0.0014747165\Se,-0.0070
 030207,-1.6259751245,0.0001576874\C,0.9957052339,-0.0077279881,-0.0008
 969931\Se,-0.06069105,1.5988619757,-0.0005220718\C,2.3486698601,0.0038
 57901,-0.0018368539\C,3.0803532124,1.2586003095,-0.0022657481\O,2.5595
 579884,2.3637142628,-0.0015852761\O,4.4173553992,1.0752122964,-0.00366
 80445\C,5.2097892494,2.2743044201,-0.0042649546\C,-2.8673803373,-1.595
 4823936,0.0026350094\O,-2.7950990472,-2.8038306862,0.0027662777\O,-4.0
 257920298,-0.9087130818,0.0034427196\C,-5.2220103988,-1.7110870388,0.0
 045423901\H,-2.6028826896,1.2005725488,0.0019232826\H,2.9185097548,-0.
 9166705325,-0.0022133307\H,6.2441615643,1.9378687346,-0.0039568394\H,5
 .0006422892,2.8733762509,0.8835535004\H,5.0009173224,2.8722834823,-0.8
 929044995\H,-6.0454967286,-1.0009280915,0.0052408341\H,-5.256279262,-2
 .3422492171,0.893522385\H,-5.2578622607,-2.3423212412,-0.8843261612\\V
 ersion=MacOSX-G98RevA.11\HF=-5413.8118719\RMSD=8.038e-09\RMSF=1.670e-0
 5\Dipole=-0.4392078,0.3352843,0.000048\PG=C01 [X(C8H8O4Se2)]\\@

Methyl (Z)-2-(2-Methoxy-2-oxoethylidene)-[1,3]-diselenole-4-carboxylate, anti conformer
anti-3

1\1\GINC-UNIMELB-CHEMISTRY-PROCYON\FOpt\RB3LYP\6-311G(d,p)\C8H8O4Se2\CA
 RLHS\08-Mar-2003\0\\# B3LYP/6-311G** OPT=READFC GEOM=CHECKPOINT
  GUESS=READ\\trans-cis-syn conformation\\0,1\C,-1.7825148162,1.4456317
 277,-0.0009211044\C,-1.7746507618,0.1063170935,-0.0005078955\Se,-0.097
 945628,-0.840139361,0.0003553851\C,0.9069252059,0.7869042684,0.0000908
 702\Se,-0.1513399606,2.3789936054,-0.0006596543\C,2.2590375936,0.84214
 06075,0.0003664325\C,3.0436184536,-0.3808685866,0.0008506276\O,2.56971
 61868,-1.5059666662,0.0009345025\O,4.3723074004,-0.1400014753,0.001101
 8568\C,5.2142719714,-1.3049355878,0.0015323313\C,-3.04760648,-0.653907
 0644,-0.0007317206\O,-4.150396211,-0.162542567,-0.0012430241\O,-2.8140
 019937,-1.9834001951,-0.0002221107\C,-3.9797759339,-2.8279936488,-0.00
 02083476\H,-2.6973413076,2.024852155,-0.0014152917\H,2.787651396,1.786
 9135247,0.0001966469\H,6.2337180794,-0.9256627427,0.0015634591\H,5.030
 4524771,-1.9120417191,-0.886447042\H,5.0302230209,-1.9115516579,0.8898
 006162\H,-3.5992648619,-3.8464051824,0.0056340866\H,-4.5802084014,-2.6
 449159489,-0.8922923686\H,-4.5863548452,-2.6366783642,0.8859080914\\Ve
 rsion=MacOSX-G98RevA.11\HF=-5413.8114357\RMSD=7.518e-09\RMSF=3.366e-05
 \Dipole=0.2968709,-0.0331547,0.0002549\PG=C01 [X(C8H8O4Se2)]\\@

Methyl (Z)-2-(2-Methoxy-2-oxoethylidene)-[1,3]-diselenole-4-carboxylate, syn conformer
syn-3

1\1\GINC-UNIMELB-CHEMISTRY-PROCYON\FOpt\RB3LYP\6-311G(d,p)\C8H8O4Se2\CA
 RLHS\06-Mar-2003\0\\# B3LYP/6-311G** OPT=READFC GEOM=CHECKPOINT
  GUESS=READ\\cis-cis-syn conformation\\0,1\C,-1.6938510554,1.341515415
 8,0.0023326897\C,-1.6913580306,0.002202651,0.0007291119\Se,-0.02667030
 74,-0.9625599302,-0.0010943851\C,0.9902777712,0.6562863718,0.000421322
 6\Se,-0.0510861821,2.2606655152,0.0027580253\C,2.3425560233,0.70288528
 53,-0.0001137861\C,3.1184656628,-0.5257363801,-0.0019700494\O,2.635629
 5234,-1.6467222905,-0.0031165173\O,4.4489033936,-0.2948968677,-0.00229
 41447\C,5.2814628366,-1.4667083955,-0.00409545\C,-2.9005079438,-0.8479
 238074,0.0001884546\O,-2.8647614267,-2.057009553,-0.0013064631\O,-4.04
 16369471,-0.1294051601,0.0015407443\C,-5.2582958453,-0.8998360021,0.00
 10654436\H,-2.5966627965,1.937511235,0.0034059704\H,2.8778319566,1.643
 9082398,0.0007894756\H,6.3039635188,-1.0956989479,-0.0041244996\H,5.09
 18654513,-2.0708998786,-0.8927821716\H,5.0926933277,-2.0730400953,0.88
 33074883\H,-6.0632847708,-0.1686635286,0.0018027705\H,-5.3100043944,-1
 .5310136421,0.8892323499\H,-5.3102545074,-1.5295331359,-0.8881305235\\
 Version=MacOSX-G98RevA.11\HF=-5413.8107106\RMSD=2.840e-09\RMSF=4.691e-
 05\Dipole=-0.4449109,1.0795726,0.0014406\PG=C01 [X(C8H8O4Se2)]\\@

2-Methylene-4-methyl-[1,3]-diselenole
6
								
1\1\GINC-UNIMELB-CHEMISTRY-PROCYON\FOpt\RB3LYP\6-311G(d,p)\C5H6Se2\CARLHS
 \18-May-2003\0\\# B3LYP/6-311G** OPT=READFC GEOM=CHECKPOINT GUESS=READ   
 \\parent structure\\0,1\C,-1.448390776,0.7389656147,-0.101248
 0203\C,-1.445515028,-0.5797331614,0.0947857168\Se,0.2617091619,-1.4561
 504599,0.2149205693\C,1.2860679245,0.1571586855,-0.0309933233\Se,0.174
 6293917,1.7183897192,-0.2565256034\C,2.6195230343,0.1926466362,-0.0441
 68933\C,-2.6626962466,-1.447990449,0.2311306065\H,-2.3588153495,1.3210
 349762,-0.1823617967\H,3.1595730305,1.1212093947,-0.1854187721\H,3.212
 6336323,-0.7044912531,0.0856954993\H,-3.5689359498,-0.8446222119,0.146
 7781468\H,-2.6817684028,-1.9579311134,1.1995210053\H,-2.6921312308,-2.
 2176185656,-0.5466792025\\Version=MacOSX-G98RevA.11\HF=-4997.2478973\R
 MSD=6.713e-09\RMSF=1.574e-05\Dipole=-0.5510844,-0.129449,0.0225346\PG=
 C01 [X(C5H6Se2)]\\@