Liquid Crystals Research Database

Generation

Gen 3

In this mesogen page, we summarize the calculated Generation 3 (Neutral Anion Model) binding free energy (in eV; 1 eV = 96.5 kJ/mol related to pyrimidine-containing mesogen (5-(4-pentylphenyl)-pyrimidine, PM) with the corresponding experimental results. Please note that we update the publicly available list of metal cations and anions when new publication appears and/or patenting process is finished. Details of the computational and experimental procedures can be found here: 10.1002/adfm.201703581, 10.1021/acsami.0c05777

Mesogen Data Table

Cation	Anion	Binding Energy	Computational Method	Experimental Anchoring	Published	References
Al(3+)	ClO4(-)	-0.59	M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP	Homeotropic	Published	10.1021/acsami.0c05777
Cd(2+)	ClO4(-)	-0.96	M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP		Published	10.1021/acsami.0c05777
Co(2+)	ClO4(-)	-1.03	M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP		Published	10.1021/acsami.0c05777
Cr(3+)	ClO4(-)	-0.65	M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP		Published	10.1021/acsami.0c05777
Cu(2+)	ClO4(-)	-0.78	M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP	Homeotropic	Published	10.1021/acsami.0c05777
Fe(3+)	ClO4(-)	-0.77	M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP	Homeotropic	Published	10.1021/acsami.0c05777
Ga(3+)	ClO4(-)	-0.81	M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP	Homeotropic	Published	10.1021/acsami.0c05777
La(3+)	ClO4(-)	-0.88	M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP	Homeotropic	Published	10.1021/acsami.0c05777
Mn(2+)	ClO4(-)	-0.99	M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP		Published	10.1021/acsami.0c05777
Ni(2+)	ClO4(-)	-1.16	M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP	Homeotropic	Published	10.1021/acsami.0c05777
Sc(3+)	ClO4(-)	-0.83	M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP	Homeotropic	Published	10.1021/acsami.0c05777
Zn(2+)	ClO4(-)	-1.11	M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP	Homeotropic	Published	10.1021/acsami.0c05777
Al(3+)	NO3(-)	-0.19	M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP		Published	10.1021/acsami.0c05777
Cd(2+)	NO3(-)	-0.66	M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP		Published	10.1021/acsami.0c05777
Co(2+)	NO3(-)	-0.72	M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP		Published	10.1021/acsami.0c05777
Cr(3+)	NO3(-)	-0.23	M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP		Published	10.1021/acsami.0c05777
Cu(2+)	NO3(-)	-0.52	M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP		Published	10.1021/acsami.0c05777
Fe(3+)	NO3(-)	-0.66	M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP		Published	10.1021/acsami.0c05777
Ga(3+)	NO3(-)	-0.32	M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP		Published	10.1021/acsami.0c05777
La(3+)	NO3(-)	-0.69	M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP		Published	10.1021/acsami.0c05777
Mn(2+)	NO3(-)	-0.76	M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP		Published	10.1021/acsami.0c05777
Ni(2+)	NO3(-)	-0.86	M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP		Published	10.1021/acsami.0c05777
Sc(3+)	NO3(-)	-0.73	M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP		Published	10.1021/acsami.0c05777
Zn(2+)	NO3(-)	-0.79	M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP		Published	10.1021/acsami.0c05777
Al(3+)	ClO4(-)	-0.64	M06-2X-D3/def2-TZVP//PW91/def2-SVP	Homeotropic	Published	10.1002/adfm.201703581
Cu(2+)	ClO4(-)	-0.79	M06-2X-D3/def2-TZVP//PW91/def2-SVP	Homeotropic	Published	10.1002/adfm.201703581
Fe(3+)	ClO4(-)	-0.53	M06-2X-D3/def2-TZVP//PW91/def2-SVP	Homeotropic	Published	10.1002/adfm.201703581
Ga(3+)	ClO4(-)	-0.81	M06-2X-D3/def2-TZVP//PW91/def2-SVP	Homeotropic	Published	10.1002/adfm.201703581
La(3+)	ClO4(-)	-0.88	M06-2X-D3/def2-TZVP//PW91/def2-SVP	Homeotropic	Published	10.1002/adfm.201703581
Ni(2+)	ClO4(-)	-1.29	M06-2X-D3/def2-TZVP//PW91/def2-SVP	Homeotropic	Published	10.1002/adfm.201703581
Sc(3+)	ClO4(-)	-0.82	M06-2X-D3/def2-TZVP//PW91/def2-SVP	Homeotropic	Published	10.1002/adfm.201703581
Zn(2+)	ClO4(-)	-1.12	M06-2X-D3/def2-TZVP//PW91/def2-SVP	Homeotropic	Published	10.1002/adfm.201703581

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