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Molecular Dynamics and Neutron Scattering Studies of Mixed Solutions of Caffeine and Pyridine in Water

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Molecular Dynamics and Neutron Scattering Studies of Mixed Solutions of Caffeine and Pyridine in Water. / Tavagnacco, Letizia; Mason, Philip E.; Neilson, George W.; Saboungi, Marie Louise; Cesàro, Attilio; Brady, John W.

In: Journal of Physical Chemistry B, Vol. 122, No. 21, 31.05.2018, p. 5308-5315.

Research output: Contribution to journalArticle

Harvard

Tavagnacco, L, Mason, PE, Neilson, GW, Saboungi, ML, Cesàro, A & Brady, JW 2018, 'Molecular Dynamics and Neutron Scattering Studies of Mixed Solutions of Caffeine and Pyridine in Water', Journal of Physical Chemistry B, vol. 122, no. 21, pp. 5308-5315. https://doi.org/10.1021/acs.jpcb.7b07798

APA

Tavagnacco, L., Mason, P. E., Neilson, G. W., Saboungi, M. L., Cesàro, A., & Brady, J. W. (2018). Molecular Dynamics and Neutron Scattering Studies of Mixed Solutions of Caffeine and Pyridine in Water. Journal of Physical Chemistry B, 122(21), 5308-5315. https://doi.org/10.1021/acs.jpcb.7b07798

Vancouver

Tavagnacco L, Mason PE, Neilson GW, Saboungi ML, Cesàro A, Brady JW. Molecular Dynamics and Neutron Scattering Studies of Mixed Solutions of Caffeine and Pyridine in Water. Journal of Physical Chemistry B. 2018 May 31;122(21):5308-5315. https://doi.org/10.1021/acs.jpcb.7b07798

Author

Tavagnacco, Letizia ; Mason, Philip E. ; Neilson, George W. ; Saboungi, Marie Louise ; Cesàro, Attilio ; Brady, John W. / Molecular Dynamics and Neutron Scattering Studies of Mixed Solutions of Caffeine and Pyridine in Water. In: Journal of Physical Chemistry B. 2018 ; Vol. 122, No. 21. pp. 5308-5315.

Bibtex

@article{1cfb35f55bc6490eb940eab779099c5c,
title = "Molecular Dynamics and Neutron Scattering Studies of Mixed Solutions of Caffeine and Pyridine in Water",
abstract = "Insight into the molecular interactions of homotactic and heterotactic association of caffeine and pyridine in aqueous solution is given on the basis of both experimental and simulation studies. Caffeine is about 5 times more soluble in a 3 m aqueous pyridine solution than it is in pure water (an increase from ∼0.1 m to 0.5 m). At this elevated concentration the system becomes suitable for neutron scattering study. Caffeine-pyridine interactions were studied by neutron scattering and molecular dynamics simulations, allowing a detailed characterization of the spatial and orientational structure of the solution. It was found that while pyridine-caffeine interactions are not as strong as caffeine-caffeine interactions, the pyridine-caffeine interactions still significantly disrupted caffeine-caffeine stacking. The alteration of the caffeine-caffeine stacking, occasioned by the presence of pyridine molecules in solution and the consequent formation of heterotactic interactions, leads to the experimentally detected increase in caffeine solubility.",
author = "Letizia Tavagnacco and Mason, {Philip E.} and Neilson, {George W.} and Saboungi, {Marie Louise} and Attilio Ces{\`a}ro and Brady, {John W.}",
year = "2018",
month = "5",
day = "31",
doi = "10.1021/acs.jpcb.7b07798",
language = "English",
volume = "122",
pages = "5308--5315",
journal = "Journal of Physical Chemistry B",
issn = "1520-6106",
publisher = "American Chemical Society",
number = "21",

}

RIS - suitable for import to EndNote

TY - JOUR

T1 - Molecular Dynamics and Neutron Scattering Studies of Mixed Solutions of Caffeine and Pyridine in Water

AU - Tavagnacco, Letizia

AU - Mason, Philip E.

AU - Neilson, George W.

AU - Saboungi, Marie Louise

AU - Cesàro, Attilio

AU - Brady, John W.

PY - 2018/5/31

Y1 - 2018/5/31

N2 - Insight into the molecular interactions of homotactic and heterotactic association of caffeine and pyridine in aqueous solution is given on the basis of both experimental and simulation studies. Caffeine is about 5 times more soluble in a 3 m aqueous pyridine solution than it is in pure water (an increase from ∼0.1 m to 0.5 m). At this elevated concentration the system becomes suitable for neutron scattering study. Caffeine-pyridine interactions were studied by neutron scattering and molecular dynamics simulations, allowing a detailed characterization of the spatial and orientational structure of the solution. It was found that while pyridine-caffeine interactions are not as strong as caffeine-caffeine interactions, the pyridine-caffeine interactions still significantly disrupted caffeine-caffeine stacking. The alteration of the caffeine-caffeine stacking, occasioned by the presence of pyridine molecules in solution and the consequent formation of heterotactic interactions, leads to the experimentally detected increase in caffeine solubility.

AB - Insight into the molecular interactions of homotactic and heterotactic association of caffeine and pyridine in aqueous solution is given on the basis of both experimental and simulation studies. Caffeine is about 5 times more soluble in a 3 m aqueous pyridine solution than it is in pure water (an increase from ∼0.1 m to 0.5 m). At this elevated concentration the system becomes suitable for neutron scattering study. Caffeine-pyridine interactions were studied by neutron scattering and molecular dynamics simulations, allowing a detailed characterization of the spatial and orientational structure of the solution. It was found that while pyridine-caffeine interactions are not as strong as caffeine-caffeine interactions, the pyridine-caffeine interactions still significantly disrupted caffeine-caffeine stacking. The alteration of the caffeine-caffeine stacking, occasioned by the presence of pyridine molecules in solution and the consequent formation of heterotactic interactions, leads to the experimentally detected increase in caffeine solubility.

UR - http://www.scopus.com/inward/record.url?scp=85048023549&partnerID=8YFLogxK

U2 - 10.1021/acs.jpcb.7b07798

DO - 10.1021/acs.jpcb.7b07798

M3 - Article

VL - 122

SP - 5308

EP - 5315

JO - Journal of Physical Chemistry B

JF - Journal of Physical Chemistry B

SN - 1520-6106

IS - 21

ER -