Abstract: The potential energy curves of two alkyl iodides, C2H2F3I and n-C3H4F3I, are calculated with B3LYP method and dissociation energies of C—I bond are calculated accurately with B3LYP and MPn(n=2, 3, 4) methods. For dissociation energy, zero point vibration energy (ZPVE) is calculated and basis set superposition error (BSSE) is corrected by counterpoise method. Experimentally, emission spectra of C2H2F3I and n-C3H4F3I have been observed through microwave discharge. Experimental results show that 1315 nm emission spectra can be obtained. Consequently, iodine atom can be generated through dissociation of C—I bond of C2H2F3I and n-C3H4F3I by microwave excitation.

Key words: Alkyl iodide, Dissociation energy, Microwave discharge excitation, 1315 nm emission spectra