2014
DOI: 10.1021/jp4128226
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Theoretical Study on Stable Small Clusters of Oxalic Acid with Ammonia and Water

Abstract: Thermodynamically stable small clusters of oxalic acid (CO2H)2, ammonia (NH3), and water (H2O) are studied through quantum chemical calculations. The (CO2H)2-NH3 core system with up to three waters of hydration was examined by B3LYP density functional theory and MP2 molecular orbital theory with the aug-cc-pVDZ basis set. The (CO2H)2-NH3 core complexes are observed to hydrogen bond strongly and should be found in appreciably significant concentrations in the atmosphere. Subsequent hydration of the (CO2H)2-NH3 … Show more

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Cited by 35 publications
(34 citation statements)
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“…71 Much work has gone into quantum chemical calculations of selected hydrated systems, i.e. sulfuric acid with amines or ammonia 66,67,[72][73][74] and organic acids with ammonia, 75,76 and comparison with a thermodynamic model has been carried out. 67 The ''birth-death equations'' approach has yielded prediction of particle formation rates necessary for analysis and comparison with experimental data in limited cases, such as sulfuric acid with ammonia and dimethylamine.…”
Section: Proposed Kinetics Schemementioning
confidence: 99%
“…71 Much work has gone into quantum chemical calculations of selected hydrated systems, i.e. sulfuric acid with amines or ammonia 66,67,[72][73][74] and organic acids with ammonia, 75,76 and comparison with a thermodynamic model has been carried out. 67 The ''birth-death equations'' approach has yielded prediction of particle formation rates necessary for analysis and comparison with experimental data in limited cases, such as sulfuric acid with ammonia and dimethylamine.…”
Section: Proposed Kinetics Schemementioning
confidence: 99%
“…37,[41][42][43] There are numerous reports on hydrogen bonded carbonyl complexes by theoreticians and experimentalists [44][45][46][47][48][49][50][51][52][53][54][55][56][57][58][59][60][61] in the past and even today. [62][63][64][65][66][67][68] For example, the earlier work by Bobadova-Parvanova and his co-worker investigated the hydrogen bonded complexes between open-chain substituted aliphatic carbonyl compounds and hydrogen fluoride at the HF/6-31G * * level. 50 They analyzed vibrational-frequency and infrared intensity for the isolated and hydrogen-bonded complexes and a linear correlation for the variation of HB strength ( E) with H-F stretching frequency shift, change in H-F bond length, molecular electrostatic potential was found.…”
Section: Introductionmentioning
confidence: 99%
“…The role of organic species in assisting aerosol nucleation and growth has been demonstrated by both experimental and theoretical studies (Zhang et al, 2009;Zhao et al, 2009;Wang et al, 2010;Xu et al, 2010b;Xu et al, 2012;Elm et al, 2014;Weber et al, 2014;Xu et al, 2014;Zhu et al, 2014;Tröstl et al, 2016). However, the interactions between organic acids and the other nucleation precursors are still elusive, due to the large variability in the physicochemical nature of organic acids, e.g., the wide range of volatility and functionality (Zhang et al, 2012;Riccobono et al, 2014).…”
Section: Ntroductionmentioning
confidence: 99%
“…However, the interactions between organic acids and the other nucleation precursors are still elusive, due to the large variability in the physicochemical nature of organic acids, e.g., the wide range of volatility and functionality (Zhang et al, 2012;Riccobono et al, 2014). In addition, most of the previous theoretical studies focus on the enhancement effects of organic acids on the SA-H 2 O binary nucleation or the role of organic acids in clustering basic species such as ammonia or amines with hydration (Zhao et al, 2009;Xu et al, 2010;Xu et al 2013;Elm et al, 2014;Weber et al, 2014;Zhu et al, 2014). Several recent studies have been conducted on the underlying mechanisms of organic acids in large pre-nucleation clusters (e.g.…”
Section: Ntroductionmentioning
confidence: 99%
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