Interactions of limonene with the water dimer

S. Indira Murugachandran; M. Eugenia Sanz

doi:10.1039/d2cp04174j

Interactions of limonene with the water dimer

S. Indira Murugachandran, M. Eugenia Sanz^*

^*Corresponding author for this work

Chemistry

Research output: Contribution to journal › Article › peer-review

4 Citations (Scopus)

Abstract

The interactions of two molecules of water with the terpene limonene are characterised by chirped-pulse Fourier transform microwave spectroscopy. Seven isomers of limonene-(H₂O)₂ have been observed, and identified from the comparison of their experimental spectroscopic parameters with those predicted by computational methods. In all isomers a distorted water dimer binds to limonene through O-H⋯π and C-H⋯O interactions, and shows a strong preference for interacting with equatorial conformations of limonene. O-H⋯π hydrogen bonds to both endocyclic and exocyclic double bonds of limonene are established. In one of the isomers the water dimer forms a bridge between the endocyclic and exocyclic double bonds of limonene. Our results help advance our understanding of the interactions of water with atmospheric compounds.

Original language	English
Journal	Physical Chemistry Chemical Physics
Volume	14
DOIs	https://doi.org/10.1039/d2cp04174j
Publication status	Published - 17 Oct 2022

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10.1039/d2cp04174j

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title = "Interactions of limonene with the water dimer",

abstract = "The interactions of two molecules of water with the terpene limonene are characterised by chirped-pulse Fourier transform microwave spectroscopy. Seven isomers of limonene-(H2O)2 have been observed, and identified from the comparison of their experimental spectroscopic parameters with those predicted by computational methods. In all isomers a distorted water dimer binds to limonene through O-H⋯π and C-H⋯O interactions, and shows a strong preference for interacting with equatorial conformations of limonene. O-H⋯π hydrogen bonds to both endocyclic and exocyclic double bonds of limonene are established. In one of the isomers the water dimer forms a bridge between the endocyclic and exocyclic double bonds of limonene. Our results help advance our understanding of the interactions of water with atmospheric compounds.",

author = "Murugachandran, {S. Indira} and Sanz, {M. Eugenia}",

note = "Funding Information: The authors would like to thank funding from the EU FP7 (grant PCIG12-GA-2012-334525) and King's College London, and acknowledge use of the high performance computing clusters Rosalind ( https://rosalind.kcl.ac.uk ) and CREATE (King's Computational Research, Engineering and Technology Environment. Retrieved August 31, 2022, from https://doi.org/10.18742/rnvf-m076 ) at King's College London. Publisher Copyright: {\textcopyright} 2022 The Royal Society of Chemistry.",

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doi = "10.1039/d2cp04174j",

language = "English",

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T1 - Interactions of limonene with the water dimer

AU - Murugachandran, S. Indira

AU - Sanz, M. Eugenia

N1 - Funding Information: The authors would like to thank funding from the EU FP7 (grant PCIG12-GA-2012-334525) and King's College London, and acknowledge use of the high performance computing clusters Rosalind ( https://rosalind.kcl.ac.uk ) and CREATE (King's Computational Research, Engineering and Technology Environment. Retrieved August 31, 2022, from https://doi.org/10.18742/rnvf-m076 ) at King's College London. Publisher Copyright: © 2022 The Royal Society of Chemistry.

PY - 2022/10/17

Y1 - 2022/10/17

N2 - The interactions of two molecules of water with the terpene limonene are characterised by chirped-pulse Fourier transform microwave spectroscopy. Seven isomers of limonene-(H2O)2 have been observed, and identified from the comparison of their experimental spectroscopic parameters with those predicted by computational methods. In all isomers a distorted water dimer binds to limonene through O-H⋯π and C-H⋯O interactions, and shows a strong preference for interacting with equatorial conformations of limonene. O-H⋯π hydrogen bonds to both endocyclic and exocyclic double bonds of limonene are established. In one of the isomers the water dimer forms a bridge between the endocyclic and exocyclic double bonds of limonene. Our results help advance our understanding of the interactions of water with atmospheric compounds.

AB - The interactions of two molecules of water with the terpene limonene are characterised by chirped-pulse Fourier transform microwave spectroscopy. Seven isomers of limonene-(H2O)2 have been observed, and identified from the comparison of their experimental spectroscopic parameters with those predicted by computational methods. In all isomers a distorted water dimer binds to limonene through O-H⋯π and C-H⋯O interactions, and shows a strong preference for interacting with equatorial conformations of limonene. O-H⋯π hydrogen bonds to both endocyclic and exocyclic double bonds of limonene are established. In one of the isomers the water dimer forms a bridge between the endocyclic and exocyclic double bonds of limonene. Our results help advance our understanding of the interactions of water with atmospheric compounds.

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U2 - 10.1039/d2cp04174j

DO - 10.1039/d2cp04174j

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AN - SCOPUS:85141864944

SN - 1463-9076

VL - 14

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

ER -

Interactions of limonene with the water dimer

Abstract

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