Analyzing the physical chemistry of the structural dynamics and stabilizing interactions of citrazinic acid‐ammonium formamide complex
Sneha Anna Sunny,
Nathan Hrangkhawl,
Devadath Jayakumar
et al.
Abstract:This paper studies the nature of the non‐covalent interactions in the complex formed by citrazinic acid and ammonium formamide (CA‐AF), employing the principles of density functional theory (DFT). The individual molecules of CA and AF, as well as their combined dimer CA‐AF, underwent optimization in a gas‐phase environment, utilizing the M062X/aug‐cc‐pVDZ approach. The study calculated the binding energy for the optimized dimer to evaluate its thermodynamic stability. To qualitatively dissect the nature of int… Show more
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