Theoretical studies of molecular structure of natural products: Acromelic acid A and B

The computational methods were used for investigation of structural, electronic and bonding characteristics of acromelic acid A and B. The results of AIM calculations with those obtained from potential energy surfaces analysis and optimizations calculations indicated that several factors such as steric hindrances, intra-molecular hydrogen bond and possibility of resonance interaction of some functional groups with adjacent π-bond, affect the structural parameters and the stability of conformations of acromelic acid A and B.