Mass spectrometric and theoretical studies on the fragmentation mechanism of protonated molecules and molecular radical cations of organometallic compounds with SiC, SiSi, GeC and GeGe bonds

2006 ◽  
Vol 38 (12-13) ◽  
pp. 1650-1653 ◽  
Author(s):  
Takae Takeuchi ◽  
Yuko Shirai ◽  
Yuriko Matsumura ◽  
Kaoru Iwai ◽  
Takaomi Matsutani ◽  
...  
Keyword(s):  
Organometallic Compounds ◽  
Radical Cations ◽  
Mass Spectrometric ◽  
Theoretical Studies ◽  
Fragmentation Mechanism ◽  
Molecular Radical ◽  
Protonated Molecules

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

Spectral, Kinetics, and Theoretical Studies of Radical Cations Derived from Thioanisole and Its Carboxylic Derivative

2002 ◽  
Vol 106 (40) ◽  
pp. 9251-9260 ◽  
Author(s):  
Anna Korzeniowska-Sobczuk ◽  
Gordon L. Hug ◽  
Ian Carmichael ◽  
Krzysztof Bobrowski
Keyword(s):  
Radical Cations ◽  
Theoretical Studies

scholarly journals Ambient Mass Spectrometric Detection of Organometallic Compounds Using Direct Analysis in Real Time

2009 ◽  
Vol 81 (23) ◽  
pp. 9834-9839 ◽  
Author(s):  
Daniel L. G. Borges ◽  
Ralph E. Sturgeon ◽  
Bernhard Welz ◽  
Adilson J. Curtius ◽  
Zoltán Mester
Keyword(s):  
Real Time ◽  
Organometallic Compounds ◽  
Direct Analysis ◽  
Mass Spectrometric ◽  
Mass Spectrometric Detection

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.

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