SpringerPlus

Table 2 Calculated activation barriers and reaction energy of the last step of the various reactions of the Zn[(C₆H₅)PSSe]₂ and Zn[(ⁱPr)₂PSSe] ^b₂ complexes

From: Thermal decomposition of Zn[(C₆H₅)₂PSSe]₂ single-source precursor for the chemical vapour deposition of binary and ternary zinc chalcogenides: a theoretical study

Reaction pathway	Activation barrier		Reaction energy
INT4/s → P1/s	+68.86	+56.22^a	−14.38	−31.05^a
INT4/s → P2/s	+77.87	+67.34^a	−22.17	−46.80^a
INT5/s → P3/s	+80.12	+49.22^a	−2.74	−22.64^a
INT5/s → P4/s	+66.96	+53.65^a	−15.22	−46.47^a
INT6/d → P5/s	+17.71	+0.82^a	−47.89	−28.57^a
INT6/d → P6/s	+22.18	+5.35^a	−40.74	−23.50^a
INT6/d → P7/s	+12.09	+58.86^a	−58.63	−63.55^a
INT7/s → P8/s	+40.47	+12.64^a	−26.42	−16.16^a
INT7/s → P9/s	+38.54	+20.11^a	−21.66	−9.50^a
INT7/s → P10/s	+24.32	+21.99^a	−33.15	−39.01^a

^aData from Opoku et al. (2015b).

Back to article page