Microsolvation of Triazole in Water: Structural and energetic behaviors

Awatef Hattab; Alhadji Malloum; Nino Russo; Jeanet Conradie

doi:10.1039/d5cp03255e

January 1, 2025Physical Chemistry Chemical PhysicsOpen Access

Microsolvation of Triazole in Water: Structural and energetic behaviors

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Key Points

The hydration of triazole clusters reveals distinct structural configurations and energetic profiles.
Detailed analysis of different triazole-(H₂O)n clusters shows varying stability across isomers.
Employing density functional theory (DFT) provides insights into the energetic behaviors of these clusters.
These findings highlight the complex interactions in hydration processes, paving the way for further investigations.

Implication

This analysis shows hydration dynamics of triazole clusters in water, suggesting unique energetic behaviors.

Abstract

In this study, the hydration process of triazole heterocycle, has been explored considering different isomers of triazole-(H₂O) n (n = 1-8) clusters. Among the used (28) density functional (DFT) exchange-correlation...

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Cite This Study

Hattab et al. (2025) studied this question.

synapsesocial.com/papers/68d466a831b076d99fa64d69 https://doi.org/10.1039/d5cp03255e

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Microsolvation of Triazole in Water: Structural and energetic behaviors

Key Points

Implication

Abstract

Discussion

Cite This Study

Microsolvation of Triazole in Water: Structural and energetic behaviors

Key Points

Implication

Abstract

Discussion

Cite This Study

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