TY - JOUR

T1 - FTIR cryospectroscopic and ab initio studies of desflurane–dimethyl ether H–bonded complexes

AU - Melikova, S.M.

AU - Rutkowski, K.S.

AU - Rospenk, Maria

PY - 2017

Y1 - 2017

N2 - The IR spectra of mixtures of desflurane and dimethyl ether are studied with the help of FTIR cryospectroscopy in liquefied Kr at T ~ 118–158 K. Comparative analysis of the experimental data and results of ab initio calculations show that either of the two C-H groups of desflurane is involved in heterodimer formation of comparable strengths. The blue frequency shift is found for stretching vibrations of those C-H donors which directly participate in H–bond formation. Additionally the complexes are stabilized by weaker contacts between hydrogen atoms of dimethyl ether and fluorine atoms of desflurane.

AB - The IR spectra of mixtures of desflurane and dimethyl ether are studied with the help of FTIR cryospectroscopy in liquefied Kr at T ~ 118–158 K. Comparative analysis of the experimental data and results of ab initio calculations show that either of the two C-H groups of desflurane is involved in heterodimer formation of comparable strengths. The blue frequency shift is found for stretching vibrations of those C-H donors which directly participate in H–bond formation. Additionally the complexes are stabilized by weaker contacts between hydrogen atoms of dimethyl ether and fluorine atoms of desflurane.

KW - infrared spectra

KW - Desflurane

KW - Dimethyl ether

KW - Liquid Kr

KW - H-bond

KW - Blue shift

KW - ab initio calculations

UR - https://www.sciencedirect.com/science/article/abs/pii/S1386142517303621#!

U2 - 10.1016/j.saa.2017.04.084

DO - 10.1016/j.saa.2017.04.084

M3 - Article

VL - 184

SP - 163

EP - 168

JO - SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

JF - SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

SN - 1386-1425

ER -