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- W2031663883 abstract "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." @default.
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- W2031663883 date "2005-01-01" @default.
- W2031663883 modified "2023-10-16" @default.
- W2031663883 title "Bending effect on the stabilities of quadruple hydrogen bonding systems: theoretical study of a series of self-constituted quadruple hydrogen bonded complexes (C9H9N5O2)2" @default.
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- W2031663883 doi "https://doi.org/10.1039/b511228a" @default.
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