The gas phase nitrogen disulfide radical (SNS)
摘要
Collisional activation and neutralization-reionization mass spectrometric experiments provide evidence for the gas phase existence of the symmetrical nitrogen disulfide radical (S
NS, 2A1) as well as the corresponding cation (SNS+,1 Σ+g). Thiadiazolothiadiazole has been employed as the precursor. Ab initio molecular orbital calculations at the QCISD(T)/6-311 + + G(3df, 2p)//MP2/6-311 + + G(d, p) + ZPE level lead to the following thermochemical data: heats of formation at 0 K (ΔH0f,0 in kcal/mol): SNS: 66 ± 3, NS−S: 85 ± 3, SNS+: 240 ± 3, NS−S+: 311 ± 3 and HS−NS: 59 ± 3; proton affinity PA(SNS) = 169 ± 3 kcal/mol and ionization energies IEa(SNS) = 7.5 ± 0.2 eV and IEa(HS−NS) = 8.7 ± 0.2 eV.
NS, 2A1) as well as the corresponding cation (SNS+,1 Σ+g). Thiadiazolothiadiazole has been employed as the precursor. Ab initio molecular orbital calculations at the QCISD(T)/6-311 + + G(3df, 2p)//MP2/6-311 + + G(d, p) + ZPE level lead to the following thermochemical data: heats of formation at 0 K (ΔH0f,0 in kcal/mol): SNS: 66 ± 3, NS−S: 85 ± 3, SNS+: 240 ± 3, NS−S+: 311 ± 3 and HS−NS: 59 ± 3; proton affinity PA(SNS) = 169 ± 3 kcal/mol and ionization energies IEa(SNS) = 7.5 ± 0.2 eV and IEa(HS−NS) = 8.7 ± 0.2 eV.