✍ Scribed by M. B. C. Leão; A. C. Pavão
No coin nor oath required. For personal study only.
Simple molecular orbital calculations are employed in searching electronic parameters which may characterize the chemical carcinogens. Using frontier orbitals, the carcinogen᎐DNA bond formation is described as an electron transfer from the highest Ž . occupied molecular orbital HOMO of DNA to the lowest unoccupied molecular orbital Ž . LUMO of the carcinogen. Analysis of the DNA bases units shows that the electron donation occurs preferentially at the guanine site. The calculated low LUMO energy of several carcinogens indicate correctly the electrophilic character of these compounds. The difference between the carcinogen and the ultimate carcinogen is analyzed. Epoxides, free radicals, alkylating agents, and other metabolite forms are studied. A reasonable correlation is found between the LUMO energy and the carcinogenic function.
📜 SIMILAR VOLUMES
Carbon and proton NhfR chemical shifts are calculated for some small polyntomic molecules using ab-initio rnolecu!nr orbital theory with a minimal basis set of gauge invaiant atomic orbit& (GWO). The results are compared with those obtained without gauge factor!; and both sets of calculated values a
Carbon NMFI chemical shifta are calculated for a group of polyatomic molecules using ab initio moIecular orbital theory with a basis of contracted gauesian functions. The results are overall ia good agreement with experimental values.