We performed molecular dynamics method to simulate the behavior of these compounds. Also, we have obtained the enthalpies of the derivatives from AMI semi-empirical quantum mechanics calculations and the HF/6-31G** energies from Gaussian 98 ab initio ...
We performed molecular dynamics method to simulate the behavior of these compounds. Also, we have obtained the enthalpies of the derivatives from AMI semi-empirical quantum mechanics calculations and the HF/6-31G** energies from Gaussian 98 ab initio quantum mechanics calculation. The two conformations (trans, cis) of the molecule (a declain derivative) were possible. When we performed ab initio quantum mechanics calculation. the cis conformer(A02) was about 3kcal/mol more stable than trans conformer (A03) for both methods. This result is in parallel with the Wieland=Miescher experimental output