.902220 -120950.187556 4 -217396.854752.

EXPERIMENT 1 Name Reactants Products Name Reactants 6-31G* Kcal/mol Products 6-31G* Kcal/mol Difference Kcal/mol 1 -169262.987767 -169226.945582 2 -265048.314485 -264991.288712 3 -120908.902220 -120950.187556 4 -217396.854752 -217427.111156 5 -193231.654078 -193199.951282 6 -193272.302991 -193307.319882 Name Aromaticity π electrons Planar or non-planar 1 Aromatic 6 planar 2 Aromatic 10 planar 3 Anti-Aromatic 4 planar 4 Anti-Aromatic 8 Non- planar 5 Aromatic 5 Non -planar 6 Aromatic 7 Non -planar EXPERIMENT 2 Name Diagonal Perpendicular Single point energy Number of atoms Energy per carbon atom (3,3 ) 1.37518 1.49183 -4388.184536 24 -182.84 (4,4) 1.38417 1.46917 -5988.955076 32 -187.15 (5,5) 1.3883 1.46244 -7561.517669 40 -189.04 (6,6) 1.38941 1.45908 -9120.225249 48 -190.00 EXPERIMENT 3 Part 1 PM3 HF (kcal/mol) TOTAL ENERGY 3-21G* (kcal/mol) TOTAL ENERGY 6-21G* (kcal/mol) CARBOCATION 1 111.8175961 -628173.5298636 -631409.0506399 ISOMER 1 -75.1964189 -627614.1726112 -630866.83061 ISOMER2 -79.2657072 -627502.4981821 -630777.1587361 CARBOCATION2 162.2042807 -627393.9867021 -636542.3838169 ? NAPHTHALENE 40.4241447 -239214.2823048 -240557.2380971 Part 2 STRUCTURE COMPOUND PM3 HF (kcal/mol) Phenanthrene -54.68789 CARBOCATION 1 75.88733 CARBOCATION 2 84.7141 CARBOCATION 3 78.88441 CARBOCATION 4 86.5116 CARBOCATION 5 89.35116 ISOMER1 -72.30339 ISOMER2 -67.89676 ISOMER3 -60.2822 ISOMER4 -72.07255 ISOMER5 -61.79972

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