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<p>Hydrogen bonding plays a pivotal role in crystal engineering, biochemistry, and materials science. In this study, we explore the charge-assisted hydrogen bonding (CAHB) network in diaminodipropylammonium dihydrogen pyrophosphate monohydrate (DADP-PP), a synthesized organoammonium-phosphate salt. The molecular structure and physicochemical properties of DADP-PP were elucidated by X-ray crystallography, infrared spectroscopy, and thermal analyses (TG–DTA). The supramolecular assembly exhibits distinct hydrogen bonding motifs classified as negative (‒), positive (+), or double (+ /‒) CAHBs. The quantum chemical calculations (DFT/wB97X-D/aug-cc-pVTZ) elucidate the energetic and electronic properties of these interactions. Conventional (+ /‒) CAHBs (N—H···O) demonstrate strong interaction energies (− 77.86 kJ/mol), while negative CAHBs (O—H···O) display medium-strength bonding (− 48.65 kJ/mol), with some classified as short-strong hydrogen bonds. Unconventional C—H···O hydrogen bonds are significantly enhanced by charge assistance, as evidenced by quantum theory of atoms in molecules (QTAIM) and independent gradient model (IGM) analyses. The lattice water molecules integrate 1D chains into 2D slabs via moderate hydrogen bonds (up to − 30.45 kJ/mol). Natural bond orbital (NBO) analysis further highlights electronic delocalization variations, underscoring the interplay of geometric and electronic factors in CAHBs. Remarkably, these findings provide valuable insights into the nature and strength of charge-assisted hydrogen bonding in organoammonium phosphates, offering implications for crystal engineering and materials design.</p> Graphical abstract <p></p>

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Structural and theoretical insights into the charge-assisted hydrogen bonding network of a synthesized diaminodipropylammonium pyrophosphate salt

  • 期刊论文

  • 发表日期：

    2025年6月14日

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  • Lelfia Guelmami,
  • Melek Hajji

摘要

Hydrogen bonding plays a pivotal role in crystal engineering, biochemistry, and materials science. In this study, we explore the charge-assisted hydrogen bonding (CAHB) network in diaminodipropylammonium dihydrogen pyrophosphate monohydrate (DADP-PP), a synthesized organoammonium-phosphate salt. The molecular structure and physicochemical properties of DADP-PP were elucidated by X-ray crystallography, infrared spectroscopy, and thermal analyses (TG–DTA). The supramolecular assembly exhibits distinct hydrogen bonding motifs classified as negative (‒), positive (+), or double (+ /‒) CAHBs. The quantum chemical calculations (DFT/wB97X-D/aug-cc-pVTZ) elucidate the energetic and electronic properties of these interactions. Conventional (+ /‒) CAHBs (N—H···O) demonstrate strong interaction energies (− 77.86 kJ/mol), while negative CAHBs (O—H···O) display medium-strength bonding (− 48.65 kJ/mol), with some classified as short-strong hydrogen bonds. Unconventional C—H···O hydrogen bonds are significantly enhanced by charge assistance, as evidenced by quantum theory of atoms in molecules (QTAIM) and independent gradient model (IGM) analyses. The lattice water molecules integrate 1D chains into 2D slabs via moderate hydrogen bonds (up to − 30.45 kJ/mol). Natural bond orbital (NBO) analysis further highlights electronic delocalization variations, underscoring the interplay of geometric and electronic factors in CAHBs. Remarkably, these findings provide valuable insights into the nature and strength of charge-assisted hydrogen bonding in organoammonium phosphates, offering implications for crystal engineering and materials design.

Graphical abstract