An extended version of Boyd's force field method applicable to heteroatomic molecules. Part 1. Adenine and uracil

摘要: Abstract The force field method developed by Boyd is extended to include molecules containing atoms other than C and H (e.g., N, O, P, S, Cl, Br,…). A new set of parameters determined in order redefine the potential energy functions that govern dynamics internal (valence coordinates) degrees freedom a molecule. It shown minimum partial surface significantly affected electrostatic intramolecular interactions. In this regard non-bonded interactions appears be less important dipole-dipole type for given interatomic distance when heteroatoms are present molecular framework. reliability as regards minimized structure, vibrational spectra thermodynamic properties has been checked more 20 polyatomic molecules. From correlation between calculated experimental it concluded good further applications on with increasing size topological compexities such adenine uracil.