. 2018 Jul 17;122(31):17865–17881. doi: 10.1021/acs.jpcc.8b05123

Table 4. DFT Calculations of the ³⁵Cl and ²⁵Mg Quadrupole Parameters for MgCl₂(104)–DMDOMe and MgCl₂(110)–DMDOMe Adducts, at B3LYP-D2/TZVP Level.

species	atom	³⁵Cl C_Q (MHz)	η	atom	²⁵Mg C_Q (MHz)	η
MgCl₂(104)–DMDOMe	Cl-1	6.1	0.3	Mg-1	2.81	0.3
	Cl-2	4.2	0.0	Mg-2	2.91	0.3
	Cl-3	6.0	0.3
	Cl-4	11.1	1.0
	Cl-5	12.1	1.0
	Cl-6	11.2	0.1
	Cl-1	13.5	0.4	Mg-1	11.9	0.2
MgCl₂(110)–DMDOMe	Cl-2	15.2	0.5
monodentate	Cl-3	14.9	0.6
	Cl-4	15.1	0.6
	Cl-1	13.5	0.5	Mg-1	3.42	0.7
MgCl₂(110)–DMDOMe	Cl-2	13.4	0.6
chelate	Cl-3	14.9	0.5
	Cl-4	14.8	0.6
high-coverage clu_27u_110 3Do1A	Cl	13.1	0.6	Mg-l	2.1	0.7
				Mg-m	1.8	1.0
				Mg-r	2.2	0.9
high-coverage clu_27u_110 3Do1C	Cl	13.5	0.6	Mg-l	3.2	0.6
				Mg-m	2.9	0.9
				Mg-r	3.2	0.6

Table 4. DFT Calculations of the 35Cl and 25Mg Quadrupole Parameters for MgCl2(104)–DMDOMe and MgCl2(110)–DMDOMe Adducts, at B3LYP-D2/TZVP Level.