It has long been assumed that ionizing neutral acetonitrile produces ions with the same atomic connectivity, CH3CN+•. Recent calculations on the C2H3N+• potential energy surface have suggested that it may be difficult to generate pure CH3CN+• when ionizing acetonitrile. We have probed the interconversion of CH3CN+• and its lower energy isomer CH2CNH+• by calculation, collision-induced dissociation mass spectrometry and ion−molecule reaction. The latter ion, ionized ketenimine, is co-generated upon electron or chemical ionization of neutral acetonitrile in the ion source of a mass spectrometer. An estimate of the ratio of the two isomers can be obtained from their respective ion−molecule reactions with CO2 or COS. CH3CN+• reacts by proton-transfer with CO2 and charge transfer with COS, whereas CH2CNH+• is unreactive.
What ions is generated when ionizing acetonitrile? / DE PETRIS, Giulia; Fornarini, Simonetta; Crestoni, Maria Elisa; Troiani, Anna; P. M., Mayer. - In: JOURNAL OF PHYSICAL CHEMISTRY. A, MOLECULES, SPECTROSCOPY, KINETICS, ENVIRONMENT, & GENERAL THEORY. - ISSN 1089-5639. - STAMPA. - 109:20(2005), pp. 4425-4427. [10.1021/jp051484u]
What ions is generated when ionizing acetonitrile?
DE PETRIS, GIULIA;FORNARINI, Simonetta;CRESTONI, Maria Elisa;TROIANI, Anna;
2005
Abstract
It has long been assumed that ionizing neutral acetonitrile produces ions with the same atomic connectivity, CH3CN+•. Recent calculations on the C2H3N+• potential energy surface have suggested that it may be difficult to generate pure CH3CN+• when ionizing acetonitrile. We have probed the interconversion of CH3CN+• and its lower energy isomer CH2CNH+• by calculation, collision-induced dissociation mass spectrometry and ion−molecule reaction. The latter ion, ionized ketenimine, is co-generated upon electron or chemical ionization of neutral acetonitrile in the ion source of a mass spectrometer. An estimate of the ratio of the two isomers can be obtained from their respective ion−molecule reactions with CO2 or COS. CH3CN+• reacts by proton-transfer with CO2 and charge transfer with COS, whereas CH2CNH+• is unreactive.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
