Noncovalent interactions between isoflurane and dimethyl ether. Spectroscopic evidence of trimer formation.

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1 Citation (Scopus)

Abstract

The IR spectra of isoflurane + dimethyl ether mixtures dissolved in liquid Kr are registered at T ~118–160 K. The results obtained at a wide range of relative concentrations suggest the formation of complexes stabilized by non-covalent interactions of H-bond type. Large excess of DME and low temperature favor trimer formation stabilized by interactions between two DME moieties and both CH groups of isoflurane predominantly. Estimations based on ab initio calculation of spectroscopic and thermodynamic parameters confirm the experimental findings.
Original languageEnglish
Article number117363
JournalSPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Volume223
Early online date1 Jul 2019
DOIs
Publication statusPublished - 5 Dec 2019

Fingerprint

Isoflurane
trimers
Ethers
ethers
Thermodynamics
Liquids
interactions
methylidyne
Temperature
thermodynamics
liquids
temperature
dimethyl ether

Scopus subject areas

  • Analytical Chemistry
  • Atomic and Molecular Physics, and Optics
  • Instrumentation
  • Spectroscopy

Cite this

@article{e527b3ed6b144f84875344c171fa8607,
title = "Noncovalent interactions between isoflurane and dimethyl ether. Spectroscopic evidence of trimer formation.",
abstract = "The IR spectra of isoflurane + dimethyl ether mixtures dissolved in liquid Kr are registered at T ~118–160 K. The results obtained at a wide range of relative concentrations suggest the formation of complexes stabilized by non-covalent interactions of H-bond type. Large excess of DME and low temperature favor trimer formation stabilized by interactions between two DME moieties and both CH groups of isoflurane predominantly. Estimations based on ab initio calculation of spectroscopic and thermodynamic parameters confirm the experimental findings.",
keywords = "Ab initio calculations, Dimethyl ether, FTIR cryospectroscopy, Isoflurane, Noncovalent interactions, Trimer",
author = "S.M. Melikova and K.S. Rutkowski and Maria Rospenk",
year = "2019",
month = "12",
day = "5",
doi = "http://dx.doi.org/10.1016/j.saa.2019.117363",
language = "English",
volume = "223",
journal = "SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY",
issn = "1386-1425",
publisher = "Elsevier",

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TY - JOUR

T1 - Noncovalent interactions between isoflurane and dimethyl ether. Spectroscopic evidence of trimer formation.

AU - Melikova, S.M.

AU - Rutkowski, K.S.

AU - Rospenk, Maria

PY - 2019/12/5

Y1 - 2019/12/5

N2 - The IR spectra of isoflurane + dimethyl ether mixtures dissolved in liquid Kr are registered at T ~118–160 K. The results obtained at a wide range of relative concentrations suggest the formation of complexes stabilized by non-covalent interactions of H-bond type. Large excess of DME and low temperature favor trimer formation stabilized by interactions between two DME moieties and both CH groups of isoflurane predominantly. Estimations based on ab initio calculation of spectroscopic and thermodynamic parameters confirm the experimental findings.

AB - The IR spectra of isoflurane + dimethyl ether mixtures dissolved in liquid Kr are registered at T ~118–160 K. The results obtained at a wide range of relative concentrations suggest the formation of complexes stabilized by non-covalent interactions of H-bond type. Large excess of DME and low temperature favor trimer formation stabilized by interactions between two DME moieties and both CH groups of isoflurane predominantly. Estimations based on ab initio calculation of spectroscopic and thermodynamic parameters confirm the experimental findings.

KW - Ab initio calculations

KW - Dimethyl ether

KW - FTIR cryospectroscopy

KW - Isoflurane

KW - Noncovalent interactions

KW - Trimer

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UR - https://www.sciencedirect.com/science/article/pii/S138614251930753X

UR - http://www.mendeley.com/research/noncovalent-interactions-between-isoflurane-dimethyl-ether-spectroscopic-evidence-trimer-formation

U2 - http://dx.doi.org/10.1016/j.saa.2019.117363

DO - http://dx.doi.org/10.1016/j.saa.2019.117363

M3 - Article

VL - 223

JO - SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

JF - SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

SN - 1386-1425

M1 - 117363

ER -