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Interaction of oxalic acid with methylamine and its atmospheric implications.

ABSTRACT: Oxalic acid, which is one of the most common dicarboxylic acids, is expected to be an important component of atmospheric aerosols. However, the contribution of oxalic acid to the generation of new particles is still poorly understood. In this study, the structural characteristics and thermodynamics of (C₂H₂O₄)(CH₃NH₂) _n (n = 1-4) were investigated at the PW91PW91/6-311++G(3df,3pd) level of theory. We found that clusters formed by oxalic acid and methylamine are relatively stable, and the more the atoms participating in the formation of a ring-like structure, the more stable is the cluster. In addition, via the analysis of atmospheric relevance, it can be revealed that clusters of (C₂H₂O₄)(CH₃NH₂) _n (n = 1-4) have a noteworthy concentration in the atmosphere, which indicates that these clusters could be participating in new particle formation. Moreover, by comparison with (H₂C₂O₄)(NH₃) _n (n = 1-6) species, it can be seen that oxalic acid is more readily bound to methylamine than to ammonia, which promotes nucleation or new particle formation. Finally, the Rayleigh scattering properties of clusters of (C₂H₂O₄)(CH₃NH₂) _n (n = 1-4) were investigated for the first time to determine their atmospheric implications.

SUBMITTER: Hong Y

PROVIDER: S-EPMC9078381 | biostudies-literature | 2018 Feb

REPOSITORIES: biostudies-literature

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Interaction of oxalic acid with methylamine and its atmospheric implications.

Hong Yu Y Liu Yi-Rong YR Wen Hui H Miao Shou-Kui SK Huang Teng T Peng Xiu-Qiu XQ Jiang Shuai S Feng Ya-Juan YJ Huang Wei W

RSC advances 20180214 13

Oxalic acid, which is one of the most common dicarboxylic acids, is expected to be an important component of atmospheric aerosols. However, the contribution of oxalic acid to the generation of new particles is still poorly understood. In this study, the structural characteristics and thermodynamics of (C2H2O4)(CH3NH2) n (n = 1-4) were investigated at the PW91PW91/6-311++G(3df,3pd) level of theory. We found that clust ...[more]

PMID: 35540338

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Project description:In the present work, nicotinamide-oxalic acid (NIC-OXA, form I) salt was crystallized by slow evaporation of an aqueous solution. To understand the molecular structure and spectroscopic properties of NIC after co-crystallization with OXA, experimental infrared (IR), Raman spectroscopic signatures, X-ray powder diffraction (XRPD), and differential scanning calorimetry (DSC) techniques were used to characterize and validate the salt. The density functional theory (DFT) methodology was adopted to perform all theoretical calculations by using the B3LYP/6-311++G (d, p) functional/basis set. The experimental geometrical parameters were matched in good correlation with the theoretical parameters of the dimer than the monomer, due to the fact of covering the nearest hydrogen bonding interactions present in the crystal structure of the salt. The IR and Raman spectra of the dimer showed the red (downward) shifting and broadening of bands among (N15-H16), (N38-H39), and (C13=O14) bonds of NIC and (C26=O24), (C3=O1), and (C26=O25) groups of OXA, hence involved in the formation of NIC-OXA salt. The atoms in molecules (AIM) analysis revealed that (N8-H9···O24) is the strongest (conventional) intermolecular hydrogen bonding interaction in the dimer model of salt with the maximum value of interaction energy -12.1 kcal mol-1. Furthermore, the natural bond orbital (NBO) analysis of the Fock matrix showed that in the dimer model, the (N8-H9···O24) bond is responsible for the stabilization of the salt with an energy value of 13.44 kcal mol-1. The frontier molecular orbitals (FMOs) analysis showed that NIC-OXA (form I) salt is more reactive and less stable than NIC, as the energy gap of NIC-OXA (form I) salt is less than that of NIC. The global and local reactivity descriptor parameters were calculated for the monomer and dimer models of the salt. The electrophilic, nucleophilic, and neutral reactive sites of NIC, OXA, monomer, and dimer models of salt were visualized by plotting the molecular electrostatic potential (MESP) surface. The study provides valuable insights into combining both experimental and theoretical results that could define the physicochemical properties of molecules.

Dataset Information

Interaction of oxalic acid with methylamine and its atmospheric implications.

Publications

Interaction of oxalic acid with methylamine and its atmospheric implications.

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