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 4′-n-pentyl-4-biphenylcarbonitrile (5CB) 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, 10.1039/c7sm01981e, 10.1002/anie.201803194, 10.1021/acsami.0c05777

Mesogen Data Table

Cation	Anion	Binding Energy	Computational Method	Experimental Anchoring	Published	References
Al(3+)	ClO4(-)	-0.43	M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP	Homeotropic	Published	10.1021/acsami.0c05777
Cd(2+)	ClO4(-)	-0.83	M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP	Homeotropic	Published	10.1021/acsami.0c05777
Co(2+)	ClO4(-)	-0.78	M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP	Homeotropic	Published	10.1021/acsami.0c05777
Cr(3+)	ClO4(-)	-0.45	M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP	Homeotropic	Published	10.1021/acsami.0c05777
Cu(2+)	ClO4(-)	-0.56	M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP	Homeotropic	Published	10.1021/acsami.0c05777
Fe(3+)	ClO4(-)	-0.34	M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP	Homeotropic	Published	10.1021/acsami.0c05777
Ga(3+)	ClO4(-)	-0.53	M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP	Homeotropic	Published	10.1021/acsami.0c05777
La(3+)	ClO4(-)	-0.86	M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP	Homeotropic	Published	10.1021/acsami.0c05777
Mn(2+)	ClO4(-)	-0.83	M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP	Homeotropic	Published	10.1021/acsami.0c05777
Ni(2+)	ClO4(-)	-0.85	M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP	Homeotropic	Published	10.1021/acsami.0c05777
Sc(3+)	ClO4(-)	-0.75	M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP	Homeotropic	Published	10.1021/acsami.0c05777
Zn(2+)	ClO4(-)	-0.89	M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP	Homeotropic	Published	10.1021/acsami.0c05777
Al(3+)	NO3(-)	0.07	M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP	Planar	Published	10.1021/acsami.0c05777
Cd(2+)	NO3(-)	-0.60	M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP	Homeotropic	Published	10.1021/acsami.0c05777
Co(2+)	NO3(-)	-0.48	M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP	Homeotropic	Published	10.1021/acsami.0c05777
Cr(3+)	NO3(-)	0.00	M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP	Homeotropic	Published	10.1021/acsami.0c05777
Cu(2+)	NO3(-)	-0.39	M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP	Homeotropic	Published	10.1021/acsami.0c05777
Fe(3+)	NO3(-)	-0.39	M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP	Homeotropic	Published	10.1021/acsami.0c05777
Ga(3+)	NO3(-)	-0.03	M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP	Planar	Published	10.1021/acsami.0c05777
La(3+)	NO3(-)	-0.63	M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP	Homeotropic	Published	10.1021/acsami.0c05777
Mn(2+)	NO3(-)	-0.65	M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP	Homeotropic	Published	10.1021/acsami.0c05777
Ni(2+)	NO3(-)	-0.68	M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP	Homeotropic	Published	10.1021/acsami.0c05777
Sc(3+)	NO3(-)	-0.57	M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP	Homeotropic	Published	10.1021/acsami.0c05777
Zn(2+)	NO3(-)	-0.66	M06-2X-D3/def2-TZVP//PBE-D3/def2-SVP	Homeotropic	Published	10.1021/acsami.0c05777
Al(3+)	ClO4(-)	-0.40	M06-2X-D3/def2-TZVP//PW91/def2-SVP	Homeotropic	Published	10.1002/adfm.201703581
Cu(2+)	ClO4(-)	-0.50	M06-2X-D3/def2-TZVP//PW91/def2-SVP	Homeotropic	Published	10.1002/adfm.201703581
Fe(3+)	ClO4(-)	-0.44	M06-2X-D3/def2-TZVP//PW91/def2-SVP	Homeotropic	Published	10.1002/adfm.201703581
Ga(3+)	ClO4(-)	-0.54	M06-2X-D3/def2-TZVP//PW91/def2-SVP	Homeotropic	Published	10.1002/adfm.201703581
La(3+)	ClO4(-)	-0.84	M06-2X-D3/def2-TZVP//PW91/def2-SVP	Homeotropic	Published	10.1002/adfm.201703581
Ni(2+)	ClO4(-)	-1.04	M06-2X-D3/def2-TZVP//PW91/def2-SVP	Homeotropic	Published	10.1002/adfm.201703581
Sc(3+)	ClO4(-)	-0.76	M06-2X-D3/def2-TZVP//PW91/def2-SVP	Homeotropic	Published	10.1002/adfm.201703581
Zn(2+)	ClO4(-)	-0.84	M06-2X-D3/def2-TZVP//PW91/def2-SVP	Homeotropic	Published	10.1002/adfm.201703581
Co(2+)	ClO4(-)	-0.76	M06-2X-D3/def2-TZVP//PW91/def2-SVP	Homeotropic	Published	10.1039/c7sm01981e
Ni(2+)	NO3(-)	-0.77	M06-2X-D3/def2-TZVP//PW91/def2-SVP	Homeotropic	Published	10.1039/c7sm01981e
Zn(2+)	NO3(-)	-0.65	M06-2X-D3/def2-TZVP//PW91/def2-SVP	Homeotropic	Published	10.1039/c7sm01981e
La(3+)	NO3(-)	-0.62	M06-2X-D3/def2-TZVP//PW91/def2-SVP	Homeotropic	Published	10.1039/c7sm01981e
Co(2+)	NO3(-)	-0.47	M06-2X-D3/def2-TZVP//PW91/def2-SVP	Homeotropic	Published	10.1039/c7sm01981e
Fe(3+)	NO3(-)	-0.33	M06-2X-D3/def2-TZVP//PW91/def2-SVP	Homeotropic	Published	10.1039/c7sm01981e
Ga(3+)	NO3(-)	-0.03	M06-2X-D3/def2-TZVP//PW91/def2-SVP	Planar	Published	10.1039/c7sm01981e
Al(3+)	NO3(-)	0.08	M06-2X-D3/def2-TZVP//PW91/def2-SVP	Planar	Published	10.1039/c7sm01981e
Mn(2+)	ClO4(-)	-0.80	M06-2X-D3/def2-TZVP//PW91/def2-SVP	Homeotropic	Published	10.1002/anie.201803194
Cr(3+)	ClO4(-)	-0.43	M06-2X-D3/def2-TZVP//PW91/def2-SVP	Homeotropic	Published	10.1002/anie.201803194

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