Application Of Atom-bond Electronegativity Equalization Method σ π Model To The Study Of The Relationship Of Hydrogen Bond And Molecular Stability

Atom　and　Bond　Electronegativity　Equalization　Method　(ABEEMσπ)　σπ　model,　which　was　developed　from　Density　Function　Theory　(DFT),　has　yielded　a　satisfactory　achievement　in　calculating　structures　and　properties　of　organic　systems.　In　this　paper,　using　ABEEMσπ　model　we　calculated　the　charge　distribution　of　Vitamin　C,　Cis-hydroxyl　acrylic　acid,　Salicylaldehyde　and　Glyoxalic　acid,　compared　the　charge　distribution　obtained　from　our　model　with　those　from　STO-3G,　and　received　satisfactory　results.　using　the　model　for　calculating　hydrogen-bond　energy　based　on　ABEEMσπ　model　we　calculated　the　hydrogen-bond　energies　of　the　above　conformers,　explained　and　predicted　their　stabilities　based　on　the　corresponding　relationships　between　the　effects　of　hydrogen-bonding　and　the　molecular　stabilities.　Computational　consequences　are　well　consistent　with　ab　initio　theoretical　results...