scholarly journals Valence electronic structure of [EMIM][BF4] ionic liquid: photoemission and DFT+D study

RSC Advances ◽  
2018 ◽  
Vol 8 (53) ◽  
pp. 30298-30304 ◽  
Author(s):  
I. Kuusik ◽  
M. Berholts ◽  
J. Kruusma ◽  
V. Kisand ◽  
A. Tõnisoo ◽  
...  
Keyword(s):  
Ionic Liquid ◽  
Electronic Structure ◽  
Vapor Phase ◽  
Photoelectron Spectrum ◽  
Valence Electronic Structure

The ultraviolet photoelectron spectrum (UPS) of the [EMIM][BF4] ionic liquid was recorded and compared to previously measured vapor phase UPS spectrum.

scholarly journals Valence electronic structure of [EMIM][B(CN)4]: ion-pair vs. bulk description

RSC Advances ◽  
2019 ◽  
Vol 9 (57) ◽  
pp. 33140-33146 ◽  
Author(s):  
I. Kuusik ◽  
M. Berholts ◽  
J. Kruusma ◽  
A. Tõnisoo ◽  
E. Lust ◽  
...  
Keyword(s):  
Ionic Liquid ◽  
Electronic Structure ◽  
Ab Initio ◽  
Photoelectron Spectrum ◽  
Ion Pair ◽  
Calculation Methods ◽  
Valence Electronic Structure

The ultraviolet photoelectron spectrum of the [EMIM][B(CN)4] ionic liquid was recorded and simulated using different ab initio ion-pair and bulk calculation methods.

scholarly journals Experimental Measurement and Prediction of Ionic Liquid Ionisation Energies

2021 ◽  
Author(s):  
Jake Seymour ◽  
Ekaterina Gousseva ◽  
Alex Large ◽  
Coby James Clarke ◽  
Peter Licence ◽  
...  
Keyword(s):  
Ionic Liquid ◽  
Electronic Structure ◽  
Experimental Measurement ◽  
Valence State ◽  
Valence Electronic Structure

Ionic liquid (IL) valence electronic structure provides key descriptors for understanding and predicting IL properties. The ionisation energies of 60 ILs are measured and the most readily ionised valence state...

Characterizing the electronic structure of ionic liquid/benzene catalysts for the isobutane alkylation

2021 ◽  
Vol 328 ◽  
pp. 115411
Author(s):  
Guoqing Wu ◽  
Ying Liu ◽  
Guangliang Liu ◽  
Ruisheng Hu ◽  
Guanjun Gao
Keyword(s):  
Ionic Liquid ◽  
Electronic Structure ◽  
Liquid Benzene ◽  
Isobutane Alkylation

ChemInform Abstract: PHOTOELECTRON SPECTRUM AND ELECTRONIC STRUCTURE OF TETRATHIOFULVALENE (TTF)

1974 ◽  
Vol 5 (52) ◽  
pp. no-no
Author(s):  
A. JOHN BERLINSKY ◽  
JAMES F. CAROLAN ◽  
LARRY WEILER
Keyword(s):  
Electronic Structure ◽  
Photoelectron Spectrum

Borinine (Borabenzene): Its Structure and Vibrational Spectrum. A Quantumchemical Study

1987 ◽  
Vol 42 (4) ◽  
pp. 352-360 ◽  
Author(s):  
Gerhard Raabe ◽  
Wolfgang Schleker ◽  
Eberhard Heyne ◽  
Jörg Fleischhauer
Keyword(s):  
Electronic Structure ◽  
Vibrational Spectrum ◽  
Ab Initio ◽  
Vibrational Spectra ◽  
Photoelectron Spectrum ◽  
High Reactivity ◽  
Basis Sets ◽  
Rare Gas ◽  
Ab Initio Theory ◽  
Semiempirical Mndo

Recently we reported the results of some semiempirical and ab initio studies in which we compared the electronic structure of the hitherto unknown borinine with those of benzene and pyridine. The results of our calculations led us to the conclusion that the elusive nature of borabenzene is caused by its high reactivity, which might at least in part be due to the pronounced σ acceptor properties of a low-lying σ* molecular orbital.We now present the results of further ab initio and semiempirical (MNDO) investigations in which we performed full geometry optimizations for the molecule using two different basis sets (STO-3G, 4-31G) and also calculated the vibrational spectra of the 10B and 11B isotopomeric borabenzene molecules at the 4-31 G level of ab initio theory and with the semiempirical MNDO method.The calculated vibrational spectrum might be helpful to the experimentalist in identifying the molecule, for example trapped in a rare gas matrix among the side products.The calculated orbital energies can be useful in identifying the molecule by means of its photoelectron spectrum.

scholarly journals Direct observation of the site-specific valence electronic structure at SiO2/Si(111) interface

2006 ◽  
Vol 4 ◽  
pp. 280-284 ◽  
Author(s):  
Y. Yamashita ◽  
S. Yamamoto ◽  
K. Mukai ◽  
J. Yoshinobu ◽  
Y. Harada ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Direct Observation ◽  
Site Specific ◽  
Valence Electronic Structure
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