Effects of solvent systems on two silver coordination complexes: From discrete structure to 2D sheet

The cooperativity effects of the H-bonding interactions in HMX (1,3,5,7-tetranitro-1,3,5,7-tetrazacyclooctane)∙∙∙HMX∙∙∙FA (formamide), HMX∙∙∙HMX∙∙∙HO and HMX∙∙∙HMX∙∙∙HMX complexes involving the chair and chair-chair HMX are investigated by using the ONIOM2 (CAM-B3LYP/6-31++G(d,p):PM3) and ONIOM2 (M06-2X/6-31++G(d,p):PM3) methods. The solvent effect of FA or HO on the cooperativity effect in HMX∙∙∙HMX∙∙∙HMX are evaluated by the integral equation formalism polarized continuum model. The results show that the cooperativity and anti-cooperativity effects are not notable in all the systems. Although the effect of solvation on the binding energy of ternary system HMX∙∙∙HMX∙∙∙HMX is not large, that on the cooperativity of H-bonds is notable, which leads to the mutually strengthened H-bonding interaction in solution. This is perhaps the reason for the formation of different conformation of HMX in different solvent. Surface electrostatic potential and reduced density gradient are used to reveal the nature of the solvent effect on cooperativity effect in HMX∙∙∙HMX∙∙∙HMX. Graphical abstract RDG isosurface and electrostatic potential surface of HMX∙∙∙HMX∙∙∙HMX.

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Theoretical insight into the solvent effect of H2O and formamide on the cooperativity effect in HMX complex

Meng

Xiong

et al. 2017

J Mol Model

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Wang¹,

Zhang²,

Dai³

et al. 2014

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Effects of solvent systems on two silver coordination complexes: From discrete structure to 2D sheet

Cited by 12 publications

References 58 publications

Theoretical insight into the solvent effect of H2O and formamide on the cooperativity effect in HMX complex

Theoretical insight into the solvent effect of H2O and formamide on the cooperativity effect in HMX complex

Three New Cadmium Complexes Based on 3-Nitrophthalic Acid: Syntheses, Crystal Structures and Fluorescent Properties

Structural variation in silver(I) complexes with pyridazine ligand and aromatic polycarboxylic acids: Structural analysis with silver chains

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