Issue 23, 2005

Bending effect on the stabilities of quadruple hydrogen bonding systems: theoretical study of a series of self-constituted quadruple hydrogen bonded complexes (C9H9N5O2)2

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.

Graphical abstract: Bending effect on the stabilities of quadruple hydrogen bonding systems: theoretical study of a series of self-constituted quadruple hydrogen bonded complexes (C9H9N5O2)2

Article information

Article type
Paper
Submitted
05 Aug 2005
Accepted
12 Sep 2005
First published
26 Sep 2005

Phys. Chem. Chem. Phys., 2005,7, 3943-3947

Bending effect on the stabilities of quadruple hydrogen bonding systems: theoretical study of a series of self-constituted quadruple hydrogen bonded complexes (C9H9N5O2)2

W. Liu and G. Chen, Phys. Chem. Chem. Phys., 2005, 7, 3943 DOI: 10.1039/B511228A

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