Young's modulus E for polyethylene in the chain direction is calculated with molecular orbital theory applied to n-alkanes C3Hs through n-Cl3HZ8 and analyzed with the clusterdifference method. Semiempirical CNDO, MNDO, and AM1 models and ab initio HF/ STO-3G, HF/6-31G, HF/6-31G\*, and MP2/6-31G\* mo
Molecular orbital studies of antischistosomal agents
β Scribed by Haven S. Aldrich; Donald C. Clagett
- Publisher
- John Wiley and Sons
- Year
- 1976
- Tongue
- English
- Weight
- 194 KB
- Volume
- 65
- Category
- Article
- ISSN
- 0022-3549
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## Abstract CNDO/Z, MINDO/3 and __ab initio__ molecular orbital calculations indicate that Cβprotonated diazomethane is more stable than N(end)βprotonated diazomethane. Extrapolation of these results to solution chemistry as well as the kinetic references of protonation of diazomethane are discusse
CNDO/2 molecular orbital calculations have been carried out on the hydrogen bonding of water and HF with the n-electrons of HCN, CH3CN , C2H4, C2H2 and HaCO. The dissociation energies of hydrogen bonds with the n-electrons of the triple bond are higher than those with the double bond in H2CO. In the