Detailed Information on Publication Record
2016
Spectroscopic Properties of Anisole at the Air-Ice Interface: A Combined Experimental-Computational Approach
MALONGWE, Joseph K'ekuboni, Dana NACHTIGALLOVÁ, Pablo CORROCHANO DÍAZ and Petr KLÁNBasic information
Original name
Spectroscopic Properties of Anisole at the Air-Ice Interface: A Combined Experimental-Computational Approach
Authors
MALONGWE, Joseph K'ekuboni (180 Democratic Republic of the Congo, belonging to the institution), Dana NACHTIGALLOVÁ (203 Czech Republic), Pablo CORROCHANO DÍAZ (724 Spain, belonging to the institution) and Petr KLÁN (203 Czech Republic, guarantor, belonging to the institution)
Edition
Langmuir, WASHINGTON, AMER CHEMICAL SOC, 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, 2016, 0743-7463
Other information
Language
English
Type of outcome
Článek v odborném periodiku
Field of Study
10401 Organic chemistry
Country of publisher
United States of America
Confidentiality degree
není předmětem státního či obchodního tajemství
References:
Impact factor
Impact factor: 3.833
RIV identification code
RIV/00216224:14310/16:00088607
Organization unit
Faculty of Science
UT WoS
000378016600007
Keywords in English
POLYCYCLIC AROMATIC-HYDROCARBONS; ABSORPTION-SPECTRA; ARTIFICIAL SNOW; EXCITED-STATES; ORGANIC-MOLECULES; AQUEOUS-SOLUTIONS; BINDING-ENERGIES; WATER COMPLEX; SURFACE; NAPHTHALENE
Tags
International impact, Reviewed
Změněno: 13/4/2017 22:47, Ing. Andrea Mikešková
Abstract
V originále
A combined experimental and computational approach was used to investigate the spectroscopic properties of anisole in aqueous solutions and at the ice air interface in the temperature range of 77-298 K. The absorption, diffuse reflectance, and emission spectra of ice samples containing anisole prepared by different techniques, such as. slow freezing (frozen aqueous solutions), shock freezing (ice grains), or anisole vapor deposition On ice grains, were measured to evaluate changes in the contaminated ice matrix that occur at different temperatures. It was found that the position of the lowest absorption band of anisole and its tail shift bathochromically by similar to 4 nm in frozen samples compared to liquid aqueous solutions. On the other hand, the emission spectra of aqueous anisole solutions were found to fundamentally change upon freezing. While one emission band (similar to 290 rim) was observed under all circumstances, the second band at similar to 350 nm, assigned to an anisole excimer, appeared only at certain temperatures (150-250 K). Its disappearance at lower temperatures is attributed to the formation of crystalline anisole On the ice surface. DFT and ADC(2) calculations were used to interpret the absorption and emission spectra of anisole monomer and dimer associates. Various stable arrangements of the anisole associates were found at the disordered water air interface in the ground and excited states, but only those with a substantial overlap of the aromatic rings are manifested by the emission band at similar to 350 nm.
Links
| GA15-12386S, research and development project |
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