. 2021 Feb 15;6(8):5981–5989. doi: 10.1021/acsomega.1c00307

Table 2. Cone Angles (C.A.) and %V_bur for Ferrocenylphosphines 1a–c and Selected Tertiary Phosphines^a^,^b^,^c^,^d^,^e^,^f^,^g.

entry	ligand L	%V_bur in LAuCl^a	Tolman C.A.	C.A. in LAuCl^b	P–Au (Å) in LAuCl
1	1a	42.3 (3a)	204^c	203	2.224
2	1b	39.8 (3b)	193^c	194	2.223
3	1c	40.9 (3c)	198^c	196	2.225
4	Ph₃P	29.9^d	145^e	153	2.231²⁴
5	Cy₃P	33.2^d^,^f	170^e	168	2.242²⁵
6	^tBu₃P	38.1^d	182^e	175^g	2.253²⁶
7	(o-Tol)₃P	39.4^d	194^e	187	2.239²⁷
8	Mes₃P	45.0^d	212^e	202	2.263²⁸

Calculated using SambVca 2.1 web application with spherical radius = 3.5 Å and P–Au bond length = 2.28 Å.

Determined from the X-ray structures.

Estimated from the %V_bur parameters using eq 2 (ref (6a)).

Taken from ref (6a).

Taken from ref (5b).

Recalculated using SambVca 2.1 web application.

The hydrogen atom coordinates were not included in the original report (ref (26)); the cone angle value was calculated by locating the hydrogen atoms at the idealized positions.

Table 2. Cone Angles (C.A.) and %Vbur for Ferrocenylphosphines 1a–c and Selected Tertiary Phosphinesa,b,c,d,e,f,g.

Table 2. Cone Angles (C.A.) and %V_bur for Ferrocenylphosphines 1a–c and Selected Tertiary Phosphines^a^,^b^,^c^,^d^,^e^,^f^,^g.