Figure 1.11
Figure 1.11 features selected pi-MOs of linear pi-systems.
butad01.mol
Input file for buta-1,3-diene:
#p b3lyp/6-31g(d) int=ultrafine scf=tight pop=full gfinput butad01, B3LYP/6-31G(d) int=ultrafine opt C2h 0 1 C,0,-0.0241742772,0.,-0.0413081428 C,0,-0.0023256145,0.,1.2990715346 C,0,1.2147611798,0.,2.1009284654 C,0,1.2366098425,0.,3.4413081428 H,0,-0.9558976599,0.,-0.5988571047 H,0,0.8935508669,0.,-0.6255641652 H,0,-0.943110545,0.,1.850476763 H,0,2.1683332252,0.,3.9988571047 H,0,0.3188846984,0.,4.0255641652 H,0,2.1555461103,0.,1.549523237
pentad01.mol
Input file for penta-2,4-dienyl cation:
#p b3lyp/6-31g(d) int=ultrafine scf=tight pop=full gfinput pentad01, B3LYP/6-31G(d) int=ultrafine opt C2v +1 1 H,0,0.,0.,-0.0188553018 C,0,0.,0.,1.0716687446 C,0,1.2490306127,0.,1.7307701146 C,0,-1.2490306127,0.,1.7307701146 C,0,2.4073623799,0.,1.0086702364 C,0,-2.4073623799,0.,1.0086702364 H,0,3.3792819693,0.,1.4946652916 H,0,-3.3792819693,0.,1.4946652916 H,0,2.4016613805,0.,-0.0792232083 H,0,-2.4016613805,0.,-0.0792232083 H,0,1.277079155,0.,2.8175462754 H,0,-1.277079155,0.,2.8175462754
hexat01.mol
Input file for hexa-1,3,5-triene:
#p b3lyp/6-31g(d) int=ultrafine scf=tight pop=full gfinput hexat01f, B3LYP/6-31G(d) int=ultrafine opt C2h 0 1 C,0,-0.0739497673,0.,-0.1187064542 C,0,-0.050222057,0.,1.2241550803 C,0,1.1592950217,0.,2.0239271876 C,0,1.1789735685,0.,3.3760728124 C,0,2.3884906473,0.,4.1758449197 C,0,2.4122183575,0.,5.5187064542 H,0,-1.0069301836,0.,-0.6737773017 H,0,3.3451987739,0.,6.0737773017 H,0,0.8427473445,0.,-0.7042781041 H,0,1.4955212457,0.,6.1042781041 H,0,-0.9927879452,0.,1.7726178163 H,0,3.3310565354,0.,3.6273821837 H,0,2.1057553182,0.,1.4813128549 H,0,0.232513272,0.,3.9186871451
heptat02.mol
Input file for hepta-2,4,6-trienyl cation:
#p b3lyp/6-31g(d) int=ultrafine scf=tight pop=full gfinput heptat02f, B3LYP/6-31G(d) int=ultrafine opt C2v +1 1 H,0,0.,0.,-0.2075759499 C,0,0.,0.,0.8802769699 C,0,1.2110244557,0.,1.5647974307 C,0,-1.2110244557,0.,1.5647974307 C,0,2.4881790949,0.,0.9387893122 C,0,-2.4881790949,0.,0.9387893122 C,0,3.6294933289,0.,1.6747110547 C,0,-3.6294933289,0.,1.6747110547 H,0,4.6083638565,0.,1.2046813918 H,0,-4.6083638565,0.,1.2046813918 H,0,3.6071716916,0.,2.7619705844 H,0,-3.6071716916,0.,2.7619705844 H,0,2.5364300858,0.,-0.1475639658 H,0,-2.5364300858,0.,-0.1475639658 H,0,1.1875855498,0.,2.6548359569 H,0,-1.1875855498,0.,2.6548359569
octat01.mol
Input file for octa-1,3,5,7-tetraene:
#p b3lyp/6-31g(d) int=ultrafine scf=tight pop=full gfinput octat01f, B3LYP/6-31G(d) int=ultrafine opt C2h 0 1 C,0,-0.1344024958,0.,-0.2671559498 C,0,-0.0961882004,0.,1.0763781568 C,0,1.1191637,0.,1.8630962112 C,0,1.1505083391,0.,3.2184760577 C,0,2.3568945463,0.,4.0065239423 C,0,2.3882391853,0.,5.3619037888 C,0,3.6035910857,0.,6.1486218432 C,0,3.6418053811,0.,7.4921559498 H,0,-1.0733816024,0.,-0.811897031 H,0,4.5807844877,0.,8.036897031 H,0,0.7759683399,0.,-0.8624244551 H,0,2.7314345454,0.,8.0874244551 H,0,-1.0334734642,0.,1.633943077 H,0,4.5408763495,0.,5.591056923 H,0,2.0610652438,0.,1.3128476779 H,0,1.4463376416,0.,5.9121523221 H,0,0.2059682025,0.,3.7645603898 H,0,3.3014346829,0.,3.4604396102
nonat01.mol
Input file for nona-2,4,6,8-tetraenyl cation:
#p b3lyp/6-31g(d) int=ultrafine scf=tight pop=full gfinput nonat01, B3LYP/6-31G(d) int=ultrafine opt C2v +1 1 H,0,0.,0.,-0.0323125176 C,0,0.,0.,1.0579813552 C,0,1.2407575058,0.,1.7104496529 C,0,-1.2407575058,0.,1.7104496529 C,0,2.4293537543,0.,1.0047953189 C,0,-2.4293537543,0.,1.0047953189 C,0,3.7247606143,0.,1.6052242556 C,0,-3.7247606143,0.,1.6052242556 C,0,4.8541342105,0.,0.8576167966 C,0,-4.8541342105,0.,0.8576167966 H,0,5.8385854087,0.,1.3150232434 H,0,-5.8385854087,0.,1.3150232434 H,0,4.818409477,0.,-0.2291325548 H,0,-4.818409477,0.,-0.2291325548 H,0,3.7888561834,0.,2.6910825002 H,0,-3.7888561834,0.,2.6910825002 H,0,2.3856086334,0.,-0.0845787265 H,0,-2.3856086334,0.,-0.0845787265 H,0,1.2648948452,0.,2.7982958485 H,0,-1.2648948452,0.,2.7982958485