Quantum chemical analysis of possible fragmentation of [M + H]+ and [M + Na]+ complexes of monosubstituted methane, cyclohexane, and benzene derivatives in mass spectrometric studies

Autor:	N. D. Chuvylkin, V. I. Kadentsev, I. D. Nesterov
Rok vydání:	2008
Předmět:	chemistry.chemical_compound Fragmentation (mass spectrometry) chemistry Cyclohexane Benzene derivatives Analytical chemistry Molecule Qualitative inorganic analysis General Chemistry Selectivity Medicinal chemistry Methane Dissociation (chemistry)
Zdroj:	Russian Chemical Bulletin. 57:253-256
ISSN:	1573-9171 1066-5285
DOI:	10.1007/s11172-008-0039-2
Popis:	The formation and fragmentation energies of the proton and sodium cation complexes with monosubstituted methane, cyclohexane, and benzene derivatives in which carbon atoms are bonded to substituents (NH2, OH, F, Cl, Br, ONO2, NO2, COOH, CN, and Ph) were calculated by the B3LYP/6-31G(d) method. For [M + Na]+ complexes, the formation energies are much lower (and differ from one another to a much lesser extent), while the dissociation energies are much higher, than the corresponding energies of the [M + H]+ complexes. Na+ cation shows a lower selectivity toward localization at functional groups in molecules compared to H+.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::463caa8f1039485703adb289639799db https://doi.org/10.1007/s11172-008-0039-2 Zobrazit plný text záznamu Full text from SpringerLink