Cryosolution infrared study of hydrogen bonded halothane acetylene complex

Research output

1 Citation (Scopus)

Abstract

The interactions between halothane (2-bromo-2-chloro-1,1,1-trifluoroethane) and acetylene (C2H2) are studied by FTIR spectroscopy. Results obtained in liquid cryosolutions in Kr suggest weak complex formation stabilized by H – bond. The complexation enthalpy (∼11 kJ/mol) is evaluated in a series of temperature measurements (T ∼ 120–160 K) of integrated intensity of selected bands performed in liquefied Kr. The quantum chemical MP2/6-311++G(2d,2p) calculations predict four different structures of the complex. The most stable and populated (94% at T∼120 K) structure corresponds to the H – bond between H atom of halothane and pi-electron of triple bond between C atoms of acetylene. Wave numbers of vibrational bands of the most stable structure are calculated in anharmonic approximation implemented in Gaussian program.

Original languageEnglish
Pages (from-to)434-439
Number of pages6
JournalJournal of Molecular Structure
Volume1160
DOIs
Publication statusPublished - 15 May 2018

Fingerprint

Acetylene
Halothane
Hydrogen
Infrared radiation
Atoms
Complexation
Temperature measurement
Enthalpy
Spectroscopy
Electrons
Liquids
1,1,1-trifluoro-2-chloroethane

Scopus subject areas

  • Analytical Chemistry
  • Spectroscopy
  • Organic Chemistry
  • Inorganic Chemistry

Cite this

@article{c2b1c1ec641d4d35bd17be73d2af3a21,
title = "Cryosolution infrared study of hydrogen bonded halothane acetylene complex",
abstract = "The interactions between halothane (2-bromo-2-chloro-1,1,1-trifluoroethane) and acetylene (C2H2) are studied by FTIR spectroscopy. Results obtained in liquid cryosolutions in Kr suggest weak complex formation stabilized by H – bond. The complexation enthalpy (∼11 kJ/mol) is evaluated in a series of temperature measurements (T ∼ 120–160 K) of integrated intensity of selected bands performed in liquefied Kr. The quantum chemical MP2/6-311++G(2d,2p) calculations predict four different structures of the complex. The most stable and populated (94{\%} at T∼120 K) structure corresponds to the H – bond between H atom of halothane and pi-electron of triple bond between C atoms of acetylene. Wave numbers of vibrational bands of the most stable structure are calculated in anharmonic approximation implemented in Gaussian program.",
keywords = "Ab initio calculations, Acetylene, Anharmonicity, FTIR cryospectroscopy, H – bond, Halothane",
author = "Melikova, {S. M.} and Rutkowski, {K. S.} and M. Rospenk",
year = "2018",
month = "5",
day = "15",
doi = "10.1016/j.molstruc.2018.02.006",
language = "English",
volume = "1160",
pages = "434--439",
journal = "Journal of Molecular Structure",
issn = "0022-2860",
publisher = "Elsevier",

}

TY - JOUR

T1 - Cryosolution infrared study of hydrogen bonded halothane acetylene complex

AU - Melikova, S. M.

AU - Rutkowski, K. S.

AU - Rospenk, M.

PY - 2018/5/15

Y1 - 2018/5/15

N2 - The interactions between halothane (2-bromo-2-chloro-1,1,1-trifluoroethane) and acetylene (C2H2) are studied by FTIR spectroscopy. Results obtained in liquid cryosolutions in Kr suggest weak complex formation stabilized by H – bond. The complexation enthalpy (∼11 kJ/mol) is evaluated in a series of temperature measurements (T ∼ 120–160 K) of integrated intensity of selected bands performed in liquefied Kr. The quantum chemical MP2/6-311++G(2d,2p) calculations predict four different structures of the complex. The most stable and populated (94% at T∼120 K) structure corresponds to the H – bond between H atom of halothane and pi-electron of triple bond between C atoms of acetylene. Wave numbers of vibrational bands of the most stable structure are calculated in anharmonic approximation implemented in Gaussian program.

AB - The interactions between halothane (2-bromo-2-chloro-1,1,1-trifluoroethane) and acetylene (C2H2) are studied by FTIR spectroscopy. Results obtained in liquid cryosolutions in Kr suggest weak complex formation stabilized by H – bond. The complexation enthalpy (∼11 kJ/mol) is evaluated in a series of temperature measurements (T ∼ 120–160 K) of integrated intensity of selected bands performed in liquefied Kr. The quantum chemical MP2/6-311++G(2d,2p) calculations predict four different structures of the complex. The most stable and populated (94% at T∼120 K) structure corresponds to the H – bond between H atom of halothane and pi-electron of triple bond between C atoms of acetylene. Wave numbers of vibrational bands of the most stable structure are calculated in anharmonic approximation implemented in Gaussian program.

KW - Ab initio calculations

KW - Acetylene

KW - Anharmonicity

KW - FTIR cryospectroscopy

KW - H – bond

KW - Halothane

UR - http://www.scopus.com/inward/record.url?scp=85042227464&partnerID=8YFLogxK

U2 - 10.1016/j.molstruc.2018.02.006

DO - 10.1016/j.molstruc.2018.02.006

M3 - Article

AN - SCOPUS:85042227464

VL - 1160

SP - 434

EP - 439

JO - Journal of Molecular Structure

JF - Journal of Molecular Structure

SN - 0022-2860

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