Mass spectrometric and theoretical studies on the decarboxylation of the anionic lithium complexes of the doubly deprotonated dicarboxylic acids

2012 ◽  
Vol 1015 ◽  
pp. 12-19 ◽  
Author(s):  
Xiang Zhang
Keyword(s):  
Dicarboxylic Acids ◽  
Mass Spectrometric ◽  
Theoretical Studies ◽  
Lithium Complexes

MALDI-Fourier transform mass spectrometric and theoretical studies of donor–acceptor and donor–bridge–acceptor fullerenes

2005 ◽  
Vol 7 (5) ◽  
pp. 1036-1042 ◽  
Author(s):  
Vladimir E. Frankevich ◽  
Maxim Dashtiev ◽  
Renato Zenobi ◽  
Toshikazu Kitagawa ◽  
Yangsoo Lee ◽  
...  
Keyword(s):  
Fourier Transform ◽  
Mass Spectrometric ◽  
Theoretical Studies ◽  
Donor Acceptor

scholarly journals Experimental and theoretical studies on the photodegradation of 2-ethylhexyl 4-methoxycinnamate in the presence of reactive oxygen and chlorine species

2014 ◽  
Vol 12 (5) ◽  
pp. 612-623 ◽  
Author(s):  
Alicja Gackowska ◽  
Maciej Przybyłek ◽  
Waldemar Studziński ◽  
Jerzy Gaca
Keyword(s):  
Experimental Studies ◽  
Fukui Function ◽  
Mass Spectrometric ◽  
Theoretical Studies ◽  
Reaction Products ◽  
Reactivity Indices ◽  
Mass Spectrometric Detector ◽  
Methoxycinnamic Acid ◽  
Experimental And Theoretical Studies ◽  
Dft And Mp2 Calculations

Abstract2-Ethylhexyl 4-methoxycinnamate (EHMC) is one of the most commonly used sunscreen ingredient. In this study we investigated photodegradation of EHMC in the presence of such common oxidizing and chlorinating systems as H2O2, H2O2/HCl, H2O2/UV, and H2O2/HCl/UV. Reaction products were detected by gas chromatography with a mass spectrometric detector (GC-MS). As a result of experimental studies chloro-substituted 4-methoxycinnamic acid (4-MCA), 4-methoxybenzaldehyde (4-MBA) and 4-methoxyphenol (4-MP) were identified. Experimental studies were enriched with DFT and MP2 calculations. We found that reactions of 4-MCA, 4-MBA and 4-MP with Cl2 and HOCl were in all cases thermodynamically favorable. However, reactivity indices provide a better explanation of the formation of particular chloroorganic compounds. Generally, those isomeric forms of mono- and dichlorinated compounds which exhibits the highest hardness were identified. Nucleophilicity of the chloroorganic compounds precursors were examined by means of the Fukui function.

The Dimerization of SnCl2(g): Mass Spectrometric and Theoretical Studies.

ChemInform ◽  
2005 ◽  
Vol 36 (19) ◽  
Author(s):  
K. Hilpert ◽  
S. Roszak ◽  
J. Saloni ◽  
M. Miller ◽  
P. Lipkowski ◽  
...  
Keyword(s):  
Mass Spectrometric ◽  
Theoretical Studies

Thermochemical and Theoretical Studies of Dimethylpyridine-2,6-dicarboxylate and Pyridine-2,3-, Pyridine-2,5-, and Pyridine-2,6-dicarboxylic Acids

2005 ◽  
Vol 50 (4) ◽  
pp. 1184-1191 ◽  
Author(s):  
M. Agostinha R. Matos ◽  
Victor M. F. Morais ◽  
Maria D. M. C. Ribeiro da Silva ◽  
Marta C. F. Marques ◽  
Emanuel A. Sousa ◽  
...  
Keyword(s):  
Dicarboxylic Acids ◽  
Theoretical Studies

Computational and Theoretical Studies of Mass-Spectrometric Measurements of the Composition of Dust Particles of the Comet Halley in Vega Experiments

2005 ◽  
Vol 43 (5) ◽  
pp. 328-334
Author(s):  
N. N. Anuchina ◽  
V. I. Volkov ◽  
E. N. Evlanov ◽  
V. P. Elsukov ◽  
N. S. Es'kov ◽  
...  
Keyword(s):  
Mass Spectrometric ◽  
Dust Particles ◽  
Theoretical Studies ◽  
Spectrometric Measurements ◽  
Comet Halley
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