Investigating different parameters of hydrogen bonding of bicyclic compounds

In this study, emphasizing the importance of computational chemistry and its applications, hydrogenbonds in adjacent bicyclic systems in the presence of heteroatoms have been investigated. The investigatedsystems have been optimized at the MP۲ level of theory and using the ++G**۳۱۱-۶ standard base series. Also,to find topological properties, the quantum theory of Mr. Bieder about "atoms in molecules" has been used.

کلیدواژه ها:

Computational Chemistry ، Gaussian ، Resonance Assisted Hydrogen Bonding