suppmat1072. 14KB Jun 05 2011 09:30:47 PM

Supplementary material:

MP2(full)/6-31G* optimized geometries of the different compounds

included in this work. Atomic coordinates in Å. The geometries of compounds

10-16

and

18

;

19

,

21

;

22

,

25

and

37

are not given because their G2 energies were taken from references 51, 48, 47

and 49 respectively.

0- Ciclopropane

6 .000000 .000000 .867303 6 .000000 -.750591 -.433416 6 .000000 .750591 -.433416 1 .910226 .000000 1.456516 1 -.910226 .000000 1.456516 1 -.910306 -1.260177 -.728964 1 .910306 -1.260177 -.728964 1 .910306 1.260177 -.728964 1 -.910306 1.260177 -.728964

1- Oxirane

8 .000000 .000000 .000000 6 .731406 .000000 1.236675 6 -.731406 .000000 1.236675 1 1.268945 .919418 1.455944 1 1.268945 -.919418 1.455944 1 -1.268945 -.919418 1.455944 1 -1.268945 .919418 1.455944

2- Dioxirane

6 0.000000 0.000000 -0.732526 8 0.765383 0.000000 0.438010 8 -0.765383 0.000000 0.438010 1 0.000000 -0.926883 -1.306503 1 0.000000 0.926883 -1.306503

QCISD/6-311G* geometry

6 .727663 -.000115 .000000 8 -.435669 -.750204 .000002 8 -.435459 .750324 -.000002 1 1.301523 -.000144 -.927621 1 1.301522 -.000120 .927621

3- Trioxirane

8 .000000 .000000 .851897 8 .000000 .738697 -.425949 8 .000000 -.738697 -.425949

QCISD/6-311G* geometry

4- Oxaziridine

7 -.741467 -.445006 -.160276 6 .682490 -.346116 .017684 8 -.020213 .872121 .018059 1 1.277422 -.557349 -.867535 1 1.130424 -.636693 .967888 1 -1.150812 -.591189 .771007

5- Dioxaziridine

7 .000000 .000000 .000000 8 .743954 .000000 1.243740 8 -.743954 .000000 1.243740 1 .000000 -1.004480 -.249470

6- Oxadiaziridine (trans)

8 .000000 .000000 .000000 7 .727328 .000000 1.273762 7 -.726285 .000000 1.273762 1 .947824 .998070 1.399558 1 -.946841 -.998009 1.399964

6- Oxoadiaziridine (cis)

8 .000000 .000000 .000000 7 .726328 .000000 1.273445 7 -.726328 .000000 1.273445 1 1.036307 .982078 1.354363 1 -1.036307 .982078 1.354363

7- Aziridine

7 .000000 .000000 .000000 6 .739304 .000000 1.272685 6 -.739304 .000000 1.272685 1 .000000 .941239 -.393746 1 1.249091 .907864 1.583311 1 1.280011 -.917118 1.480255 1 -1.280011 -.917118 1.480255 1 -1.249091 .907864 1.583311

8- Diaziridine (trans)

8- Diaziridine (cis)

6 0.078260 0.792881 0.000000 7 0.078260 -0.447897 0.754113 7 0.078260 -0.447897 -0.754113 1 1.016086 1.337701 0.000000 1 -0.816909 1.412526 0.000000 1 -0.882192 -0.618479 1.072668 1 -0.882192 -0.618479 -1.072668

9- Triaziridine (trans)

7 .000000 .000000 .000000 7 .734035 .000000 1.274012 7 -.734035 .000000 1.274012 1 .000000 -.989466 -.268361 1 1.054146 .973390 1.355758 1 -1.054146 .973390 1.355758

9- Traziridine (cis)

7 .000000 .000000 .000000 7 .735392 .000000 1.273873 7 -.735392 .000000 1.273873 1 1.051316 .964150 1.456631 1 -1.051316 .964150 1.456631 1 .000000 .964183 -.364750

17- NH2-OH

7 .000000 .000000 .000000 8 .000000 .000000 1.452064 1 .952636 .000000 1.641431 1 -.576580 -.811425 -.226825 1 -.576580 .811425 -.226825

20- CH3-CH2-NH2

23- CH3-NH-NH2

6 .000000 .000000 .000000 7 .000000 .000000 1.456093 7 1.313564 .000000 2.024475 1 -1.026988 -.115991 -.356260 1 .379251 .961443 -.356298 1 .618895 -.798799 -.443329 1 -.449333 -.845216 1.799305 1 1.965095 -.497917 1.407649 1 1.619252 .970747 2.045267

24- CH3-NH-OH

6 .000000 .000000 .000000 7 .000000 .000000 1.454557 8 1.352798 .000000 1.922331 1 -1.036961 -.050416 -.341634 1 .443139 .935349 -.342059 1 .560295 -.840161 -.443543 1 -.413145 -.871212 1.794565 1 1.803171 -.747635 1.475588

26- CH3-O-NH2

6 .000000 .000000 .000000 8 .000000 .000000 1.421589 7 1.384402 .000000 1.845270 1 -1.053381 .000000 -.286495 1 .495241 .891228 -.397750 1 .495241 -.891228 -.397750 1 1.430867 .812464 2.463776 1 1.430867 -.812464 2.463776

27- CH3-O-OH

6 .000000 .000000 .000000 8 .000000 .000000 1.420294 8 1.423124 .000000 1.787914 1 -1.058499 .004861 -.268495 1 .491855 .894406 -.391634 1 .486774 -.895520 -.396692 1 1.425068 -.799319 2.349126

28- NH2-CH2-NH2

29- NH2-CH2-OH

7 .000000 .000000 .000000 6 .000000 .000000 1.439865 8 1.284931 .000000 2.069183 1 .374564 .873207 -.364670 1 .597037 -.751106 -.339312 1 -.471261 -.919125 1.788534 1 -.599035 .852881 1.779108 1 1.691479 .866403 1.899587

30- NH2-NH-NH2

7 -1.236848 -.143167 .036872 7 -.004284 .561658 -.100303 7 1.118930 -.332139 -.041487 1 -1.407435 -.566525 -.873147 1 -1.104063 -.928498 .681559 1 .017755 1.206702 .688301 1 1.831342 .047028 -.661132 1 1.517815 -.363175 .898844

31- MH2-NH-OH

7 .000000 .000000 .000000 7 .000000 .000000 1.408434 8 1.379728 .000000 1.897915 1 .776880 .571241 -.343592 1 .182930 -.957225 -.291934 1 -.297846 .938838 1.671940 1 1.428360 -.859095 2.352322

32- NH2-O-NH2

7 .000000 .000000 .000000 8 .000000 .000000 1.420365 7 1.373858 .000000 1.893805 1 .555737 .816694 -.268713 1 .565644 -.809739 -.268954 1 1.403652 .815575 2.510088 1 1.403554 -.815891 2.509687

33- NH2-O-OH

41- NH2-CH2-O-NH2

8 1.790810 -.123275 -.049792 6 .531579 .507667 -.011510 7 -.494765 -.532800 .048171 8 -1.764550 .156140 -.063056 1 1.854442 -.658879 .760496 1 .465897 1.123371 -.913973 1 .394441 1.147834 .867491 1 -2.218681 -.132304 .746863 1 -.432288 -1.059340 -.826234

42- HO-CH2-NH-OH

7 1.826578 -.082416 .000000 6 .529905 .517543 .000000 8 -.478989 -.510281 .000001 7 -1.764278 .158925 -.000001 1 1.932299 -.676926 .818742 1 1.932298 -.676928 -.818741 1 .408867 1.143237 -.889840 1 .408869 1.143239 .889838 1 -2.232976 -.245603 -.812885 1 -2.232975 -.245594 .812888

43- NH2-NH-NH-NH-NH2

7 1.919999 -.532232 .187429 7 1.037482 .186803 -.666183 7 .049918 .879542 .098751 7 -.904567 -.027608 .656414 7 -1.946184 -.467514 -.212923 1 2.530191 .170530 .600136 1 1.369610 -.932563 .953379 1 .580662 -.533544 -1.233570 1 -.406603 1.518177 -.565507 1 -1.351963 .466440 1.425198 1 -1.588181 -1.240727 -.767711 1 -2.230254 .278752 -.856349

44- HO-O-O-O-OH

H2C CH

C H₂

6 0.029534 0.890907 0.000000 6 0.029534 -0.363870 0.763118 6 0.029534 -0.363870 -0.763118 1 -0.683614 1.703532 0.000000 1 -0.872687 -0.661949 1.291596 1 0.948692 -0.679318 1.249885 1 0.948692 -0.679318 -1.249885 1 -0.872687 -0.661949 -1.291596

H2C CH

O