Eur. Phys. J. D (2014) 68: 253
https://doi.org/10.1140/epjd/e2014-40837-8

Regular Article

Insights into 2-Chloropyrimidine fragmentation through a thermochemical analysis of the ionic fragments^*

¹ CNR-IMIP, Area della Ricerca di Roma 1, Monterotondo Scalo, Italy
² Dipartimento di Chimica ‘G. Ciamician’, Università di Bologna, Bologna, Italy
³ Dipartimento di Chimica e Tecnologie del Farmaco, Università di Roma ‘Sapienza’, Roma, Italy
⁴ CNR-ISM, Area della Ricerca di Roma 2, Roma, Italy

^a e-mail: matteac@gmail.com

Received: 29 December 2013
Received in final form: 16 May 2014
Published online: 24 September 2014

Abstract

In the present work we have studied the photoinduced ion chemistry of the 2Cl-pyrimidine molecule in the energy region 9−14 eV. The theoretical gas phase enthalpies of formation of the main fragments calculated using the G3B3 and G2 ab initio methods are compared to the experimental values, derived by the measured appearance energy of the fragments. This approach provides new insights into both the geometric structure of the ionic fragments and the basic mechanisms governing the molecular fragmentation.