BMC Chemistry

Table 3 Calculated activation barriers and reaction energy of the last step of the various reactions of the Cd[(C₆H₅)PSSe]₂ and Cd[(ⁱPr)₂PSSe]₂ complexes

From: A comprehensive understanding of the chemical vapour deposition of cadmium chalcogenides using Cd[(C₆H₅)₂PSSe]₂ single-source precursor: a density functional theory approach

Reaction pathway	Activation barrier		Reaction energy
INT4/s → P1/s	+73.97	+33.65^b	−29.86	−30.92^b
INT4/s → P2/s	+71.43	+41.35^b	−26.83	−44.82^b
INT5/s → P3/s	+95.15	+29.87^b	−16.72	−26.21^b
INT5/s → P4/s	+59.08	+59.65^b	−19.92	−48.43^b
INT6/d → P5/s	+26.68	+27.66^b	−37.80	−21.56^b
INT6/d → P6/s	+21.82	+29.90^b	−29.11	−14.85^b
INT6/d → P7/s	+28.07	+46.52^b	−37.77	−34.27^b
INT7/s → P8/s	+41.76	+12.83^b	−20.98	−22.29^b
INT7/s → P9/s	+41.51	+34.94^b	−14.72	−13.97^b
INT7/s → P10/s	+41.57	+20.94^b	−3.42	−14.84^b

^bData from Opoku et al. [38]

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ISSN: 2661-801X

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