Bending effect on the stabilities of quadruple hydrogen bonding systems: theoretical study of a series of self-constituted quadruple hydrogen bonded complexes (C9H9N5O2)2.
A series of self-constituted quadruple hydrogen bonded (QHB) complexes (C9H9N5O2)2 has been designed and studied systematically using density functional theory (B3LYP/6-31G**) and the Morokuma energy decompose method (HF/6-31G**). Despite very similar structures of these systems, the interaction energies fluctuate significantly from 22.33 to 88.30 kcal mol(-1). To explain this somewhat unexpected observation, several doubly hydrogen bonded (DHB) systems were designed and a "bending effect" hypothesis was presented. According to the hypothesis, the spatial arrangement of hydrogen bonds is less important than their intensity arrangement.
Liu
Wen-Lan
WL
Department of Chemistry, Beijing Normal University, Beijing, 100875, P. R. China.
Chen
Guang-Ju
GJ
D001703:Biophysics / Q000379:methods*; D002244:Carbon / Q000737:chemistry*; D004247:DNA / Q000737:chemistry*; D006859:Hydrogen / Q000737:chemistry*; D006860:Hydrogen Bonding; D008956:Models, Chemical; D008962:Models, Theoretical; D008968:Molecular Conformation; D015394:Molecular Structure; D009690:Nucleic Acid Conformation; D010100:Oxygen / Q000737:chemistry*; D013816:Thermodynamics
D002244:Carbon; D006859:Hydrogen; D004247:DNA; D010100:Oxygen