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Interaction of glycine with common atmospheric nucleation precursors

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Interaction of glycine with common atmospheric nucleation precursors. / Elm, Jonas; Fard, Mehrnoush; Bilde, Merete et al.

In: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, Vol. 117, No. 48, 2013, p. 12990-12997.

Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaper › Journal article › Research › peer-review

Harvard

Elm, J, Fard, M, Bilde, M & Mikkelsen, KV 2013, 'Interaction of glycine with common atmospheric nucleation precursors', Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, vol. 117, no. 48, pp. 12990-12997. https://doi.org/10.1021/jp408962c

APA

Elm, J., Fard, M., Bilde, M., & Mikkelsen, K. V. (2013). Interaction of glycine with common atmospheric nucleation precursors. Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 117(48), 12990-12997. https://doi.org/10.1021/jp408962c

CBE

Elm J, Fard M, Bilde M, Mikkelsen KV. 2013. Interaction of glycine with common atmospheric nucleation precursors. Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 117(48):12990-12997. https://doi.org/10.1021/jp408962c

MLA

Elm, Jonas et al. "Interaction of glycine with common atmospheric nucleation precursors". Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 2013, 117(48). 12990-12997. https://doi.org/10.1021/jp408962c

Vancouver

Elm J, Fard M, Bilde M, Mikkelsen KV. Interaction of glycine with common atmospheric nucleation precursors. Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 2013;117(48):12990-12997. doi: 10.1021/jp408962c

Author

Elm, Jonas ; Fard, Mehrnoush ; Bilde, Merete et al. / Interaction of glycine with common atmospheric nucleation precursors. In: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 2013 ; Vol. 117, No. 48. pp. 12990-12997.

Bibtex

@article{049bdf14abe94264bc53760e35b4aeaa,

title = "Interaction of glycine with common atmospheric nucleation precursors",

abstract = "The interaction between the simplest amino acid glycine in three different protonation states and common atmospheric nucleation precursors (HO, NH, and HSO) has been investigated using computational methods. Each nucleation step has been thoroughly sampled, and statistical Gibbs free energies of formation have been calculated using M06-2X/6-311++G(3df,3pd). From the stepwise ΔG values, the stabilities of the molecular clusters have been evaluated. Glycine in all three protonation states is found to have a favorable interaction with sulfuric acid with a higher cluster stabilizing effect than ammonia. The deprotonated glycine molecule is found to yield the highest stabilizing effect on the sulfuric acid clusters through the interaction of both the amino and carboxylic moieties, while the protonated glycine molecule is found to have a high stabilizing effect on the addition of water and ammonia. Furthermore, we find that a single sulfuric acid molecule is capable of stabilizing the glycine zwitterion. Sulfuric acid is found to be able to catalyze the spontaneous formation of the zwitterion and subsequently stabilize the formed ion. The formation of the glycine zwitterion occurs with a low Gibbs free energy barrier of 2.10 kcal/mol, indicating that this formation could occur rapidly in the atmosphere.",

author = "Jonas Elm and Mehrnoush Fard and Merete Bilde and Mikkelsen, {Kurt V.}",

year = "2013",

doi = "10.1021/jp408962c",

language = "English",

volume = "117",

pages = "12990--12997",

journal = "Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory",

issn = "1089-5639",

publisher = "AMER CHEMICAL SOC",

number = "48",

}

RIS

TY - JOUR

T1 - Interaction of glycine with common atmospheric nucleation precursors

AU - Elm, Jonas

AU - Fard, Mehrnoush

AU - Bilde, Merete

AU - Mikkelsen, Kurt V.

PY - 2013

Y1 - 2013

N2 - The interaction between the simplest amino acid glycine in three different protonation states and common atmospheric nucleation precursors (HO, NH, and HSO) has been investigated using computational methods. Each nucleation step has been thoroughly sampled, and statistical Gibbs free energies of formation have been calculated using M06-2X/6-311++G(3df,3pd). From the stepwise ΔG values, the stabilities of the molecular clusters have been evaluated. Glycine in all three protonation states is found to have a favorable interaction with sulfuric acid with a higher cluster stabilizing effect than ammonia. The deprotonated glycine molecule is found to yield the highest stabilizing effect on the sulfuric acid clusters through the interaction of both the amino and carboxylic moieties, while the protonated glycine molecule is found to have a high stabilizing effect on the addition of water and ammonia. Furthermore, we find that a single sulfuric acid molecule is capable of stabilizing the glycine zwitterion. Sulfuric acid is found to be able to catalyze the spontaneous formation of the zwitterion and subsequently stabilize the formed ion. The formation of the glycine zwitterion occurs with a low Gibbs free energy barrier of 2.10 kcal/mol, indicating that this formation could occur rapidly in the atmosphere.

AB - The interaction between the simplest amino acid glycine in three different protonation states and common atmospheric nucleation precursors (HO, NH, and HSO) has been investigated using computational methods. Each nucleation step has been thoroughly sampled, and statistical Gibbs free energies of formation have been calculated using M06-2X/6-311++G(3df,3pd). From the stepwise ΔG values, the stabilities of the molecular clusters have been evaluated. Glycine in all three protonation states is found to have a favorable interaction with sulfuric acid with a higher cluster stabilizing effect than ammonia. The deprotonated glycine molecule is found to yield the highest stabilizing effect on the sulfuric acid clusters through the interaction of both the amino and carboxylic moieties, while the protonated glycine molecule is found to have a high stabilizing effect on the addition of water and ammonia. Furthermore, we find that a single sulfuric acid molecule is capable of stabilizing the glycine zwitterion. Sulfuric acid is found to be able to catalyze the spontaneous formation of the zwitterion and subsequently stabilize the formed ion. The formation of the glycine zwitterion occurs with a low Gibbs free energy barrier of 2.10 kcal/mol, indicating that this formation could occur rapidly in the atmosphere.

UR - http://www.scopus.com/inward/record.url?scp=84890011412&partnerID=8YFLogxK

U2 - 10.1021/jp408962c

DO - 10.1021/jp408962c

M3 - Journal article

C2 - 24191651

AN - SCOPUS:84890011412

VL - 117

SP - 12990

EP - 12997

JO - Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory

JF - Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory

SN - 1089-5639

IS - 48

ER -