BMC Chemistry

Table 1 Comparison of the calculated geometries of Cd[(C₆H₅)₂PSSe]₂ and Cd[(ⁱPr)₂PSSe]₂ precursor at the M06/LACVP* level of theory (bond lengths in angstroms and bond angles in degrees)

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

Bond lengths	M06/LACVP*		Bond angles	M06/LACVP*
P₁–Se₁	2.10	2.20^a	Se₁–P₁–S₁	118.5	112.3^a
P₁–S₁	2.05	2.07^a	S₂–P₂–Se₂	118.7	112.2
S₂–P₂	2.01	2.07^a	Se₁–Cd–S₁	79.1	83.5^a
Se₂–P₂	2.11	2.20^a	S₂–Cd–Se₂	79.1	83.3^a
Cd–Se₁	3.02	2.81^a	Se₁–Cd–Se₂	159.4	124.9^a
Cd–S₁	2.57	2.51^a	S₁–Cd–S₂	124.0	119.6^a
Se₂–Cd	2.99	2.81^a	Se₂–Cd–S₂	104.4	116.4^a
S₂–Cd	2.61	2.51^a	S₁–Cd–Se₂	116.4	133.0^a

^aData from Ref. [38]

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