JCE DLib: JCE ChemInfo: Inorganic

Table 1: Values of χ_Di for Atoms in Covalent Species

Atom	χ_Di /(1 x 10^-6emu mol^-1)	Atom	χ_Di /(1 x 10^-6emu mol^-1)	Atom	χ_Di /(1 x 10^-6emu mol^-1)	Atom	χ_Di /(1 x 10^-6emu mol^-1)

Ag	–31.0	C (ring)	–6.24	Li	–4.2	S	–15.0
Al	–13.0	Ca	–15.9	Mg	–10.0	Sb(III)	–74.0
As(III)	–20.9	Cl	–20.1	N (ring)	–4.61	Se	–23.0
As(V)	–43.0	F	–6.3	N (open chain)	–5.57	Si	–13
B	–7.0	H	–2.93	Na	–9.2	Sn(IV)	–30
Bi	–192.0	Hg(II)	–33.0	O	–4.6	Te	–37.3
Br	–30.6	I	–44.6	P	–26.3	Tl(I)	–40.0
C	–6.00	K	–18.5	Pb(II)	–46.0	Zn	–13.5

Table 2: Values of λ_i for Specific Bond Types

Bond^a	λ_i /(1 x 10^-6emu mol^-1)	Bond	λ_i /(1 x 10^-6emu mol^-1)	Bond	λ_i /(1 x 10^-6emu mol^-1)	Bond	λ_i /(1 x 10^-6emu mol^-1)

C=C	+5.5	Cl–CR₂CR₂–Cl	+4.3	Ar–Br	–3.5	Imidazole	+8.0
C≡C	+0.8	R₂CCl₂	+1.44	Ar–Cl	–2.5	Isoxazole	+1.0
C=C–C=C	+10.6	RCHCl₂	+6.43	Ar–I	–3.5	Morpholine	+5.5
Ar–C≡C–Ar^b	+3.85	C–Br	+4.1	Ar–COOH	–1.5	Piperazine	+7.0
CH₂=CH–CH₂–(allyl)	+4.5	Br–CR₂CR₂–Br	+6.24	Ar–C(=O)NH₂	–1.5	Piperidine	+3.0
C=O	+6.3	C–I	+4.1	R₂C=N–N=CR₂	+10.2	Pyrazine	+9.0
COOH	–5.0	Ar–OH	–1	RC≡C–C(=O)R	+0.8	Pyridine	+0.5
COOR	–5.0	Ar–NR₂	+1	Benzene	–1.4^c	Pyrimidine	+6.5
C(=O)NH₂	–3.5	Ar–C(=O)R	–1.5	Cyclobutane	+7.2	α-, or γ-Pyrone	–1.4
N=N	+1.85	Ar–COOR	–1.5	Cyclohexadiene	+10.56	Pyrrole	–3.5
C=N–	+8.15	Ar–C=C	–1.00	Cyclohexane	+3.0	Pyrrolidine	+0.0
–C≡N	+0.8	Ar–C≡C	–1.5	Cyclohexene	+6.9	Tetrahydrofuran	+0.0
–N≡C	+0.0	Ar–OR	–1	Cyclopentane	+0.0	Thiazole	–3.0
N=O	+1.7	Ar–CHO	–1.5	Cyclopropane	+7.2	Thiophene	–7.0
–NO₂	–2.0	Ar–Ar	–0.5	Dioxane	+5.5	Triazine	–1.4
C–Cl	+3.1	Ar–NO₂	–0.5	Furan	–2.5

^aOrdinary C–H and C–C single bonds are assumed to have a λ value of 0.0 emu mol^–1. ^bThe symbol Ar represents an aryl ring. ^cSome sources list the λ value for a benzene ring as –18.00 to which three times λ(C=C) must then be added. To minimize the calculations involved, this convention was not followed such that λ values given for aromatic rings are assumed to automatically take into account the corresponding double bonds in the ring.

Table 3: Values of χ_Di for Anions

Anion	χ_Di /(1 x 10^-6emu mol^-1)	Anion	χ_Di /(1 x 10^-6emu mol^-1)	Anion	χ_Di /(1 x 10^-6emu mol^-1)	Anion	χ_Di /(1 x 10^-6emu mol^-1)

AsO₃^3–	–51	C₆H₅COO^–	–71	NCO^–	–23	S₂O₃^2–	–46
AsO₄^3–	–60	CO₃^2–	–28.0	NCS^–	–31.0	S₂O₈^2–	–78
BF₄^–	–37	C₂O₄^2–	–34	O^2–	–12.0^a	HSO₄^–	–35.0
BO₃^3–	–35	F^–	–9.1	OAc^–	–31.5	Se^2–	–48^b
Br^–	–34.6	HCOO^–	–17	OH^–	–12.0	SeO₃^2–	–44
BrO₃^–	–40	I^–	–50.6	PO₃^3–	–42	SeO₄^2–	–51
Cl^–	–23.4	IO₃^–	–51	PtCl₆^2–	–148	SiO₃^2–	–36
ClO₃^–	–30.2	IO₄^–	–51.9	S^2–	–30	Te^2–	–70
ClO₄^–	–32.0	NO₂^–	–10.0	SO₃^2–	–38	TeO₃^2–	–63
CN^–	–13.0	NO₃^–	–18.9	SO₄^2–	–40.1	TeO₄^2–	–55
C₅H₅^–	–65

^aThe value of χ_Di for O^2- is reported as –6.0 in some sources. ^bThis value is uncertain.

Table 4: Values of χ_Di for Common Ligands

Ligand	χ_Di /(1 x 10^-6emu mol^-1)	Ligand	χ_Di /(1 x 10^-6emu mol^-1)	Ligand	χ_Di /(1 x 10^-6emu mol^-1)	Ligand	χ_Di /(1 x 10^-6 emu mol^-1)

Acac^–	–52	Ethylene	–15	NH₃	–18	Pyrazine	–50
Bipy	–105	Glycinate	–37	Phen	–128	Pyridine	–49
CO	–10	H₂O	–13	o-PBMA	–194	Salen^2–	–182
C₅H₅^–	–65	Hyrdazine	–20	Phthalocyanine	–442	Urea	–34
En	–46.5	Malonate	–45	PPh₃	–167

Note: Abbreviations: acac = acetylacetonate, bipy = 2,2’-dipyridyl, en = ethylenediamine, phen = phenanthroline, PBMA = phenylenebisdimethylarsine, salen = ethylenebis(salicylaminate):

Table 5: Values of χ_Di for Common Solvents of Crystallization

Solvent	χ_Di /(1 x 10^-6emu mol^-1)	Solvent	χ_Di /(1 x 10^-6 emu mol^-1)	Solvent	χ_Di /(1 x 10^-6emu mol^-1)	Solvent	χ_Di /(1 x 10^-6emu mol^-1)

CCl₄	–66.8	CH₃CN	–27.8	CH₃C(=O)OC(=O)CH₃	–52.8	Cyclohexane	–68
CHCl₃	–58.9	1,2-C₂H₄Cl₂	–59.6	CH₃CH₂CH₂CN	–50.4	Hexane	–74.1
CH₂Cl₂	–46.6	CH₃COOH	–31.8	CH₃C(=O)OCH₂CH₃	–54.1	Triethylamine	–83.3
CH₃Cl	–32.0	CH₃CH₂OH	–33.7	CH₃CH₂CH₂CH₂OH	–56.4	Benzonitrile	–65.2
CH₃NO₂	–21.0	HOCH₂CH₂OH	–38.9	CH₃CH₂OCH₂CH₃	–55.5	Toluene	–65.6
CH₃OH	–21.4	CH₃CH₂SH	–44.9	Pentane	–61.5	Isooctane	–99.1
CCl₃COOH	–73.0	CH₃C(=O)CH₃	–33.8	o-Dichlorobenzene	–84.4	Naphthalene	–91.6
CF₃COOH	–43.3			Benzene	–54.8

Table 6: Values of χ_Di for Cations

Cation	χ_Di /(1 x 10^-6emu mol^-1)	Cation	χ_Di /(1 x 10^-6emu mol^-1)	Cation	χ_Di /(1 x 10^-6emu mol^-1)	Cation	χ_Di /(1 x 10^-6emu mol^-1)	Cation	χ_Di /(1 x 10^-6emu mol^-1)

Ag⁺	–28	Dy³⁺	–19	Mo²⁺	–31	Pt²⁺	–40	Te⁴⁺	–14
Ag²⁺	–24^a	Er³⁺	–18	Mo³⁺	–23	Pt³⁺	–33	Te⁶⁺	–12
Al³⁺	–2	Eu²⁺	–22	Mo⁴⁺	–17	Pt⁴⁺	–28	Th⁴⁺	–23
As³⁺	–9^a	Eu³⁺	–20	Mo⁵⁺	–12	Rb⁺	–22.5	Ti³⁺	–9
As⁵⁺	–6	Fe²⁺	–13	Mo⁶⁺	–7	Re³⁺	–36	Ti⁴⁺	–5
Au⁺	–40^a	Fe³⁺	–10	N⁵⁺	–0.1	Re⁴⁺	–28	Tl⁺	–35.7
Au³⁺	–32	Ga³⁺	–8	NH₄⁺	–13.3	Re⁶⁺	–16	Tl³⁺	–31
B³⁺	–0.2	Ge⁴⁺	–7	N(CH₃)₄⁺	–52	Re⁷⁺	–12	Tm³⁺	–18
Ba²⁺	–26.5	Gd³⁺	–20	N(C₂H₅)₄⁺	–101	Rh³⁺	–22	U³⁺	–46
Be²⁺	–0.4	H⁺	0	Na⁺	–6.8	Rh⁴⁺	–18	U⁴⁺	–35
Bi³⁺	–25^a	Hf⁴⁺	–16	Nb⁺⁵	–9	Ru³⁺	–23	U⁵⁺	–26
Bi⁵⁺	–23	Hg²⁺	–40.0	Nd³⁺	–20	Ru⁴⁺	–18	U⁶⁺	–19
Br⁵⁺	–6	Ho³⁺	–19	Ni²⁺	–12	S⁴⁺	–3	V²⁺	–15
C⁴⁺	–0.1	I⁵⁺	–12	Os²⁺	–44	S⁶⁺	–1	V³⁺	–10
Ca²⁺	–10.4	I⁷⁺	–10	Os³⁺	–36	Sb³⁺	–17^a	V⁴⁺	–7
Cd²⁺	–24	In³⁺	–19	Os⁴⁺	–29	Sb⁵⁺	–14	V⁵⁺	–4
Ce³⁺	–20	Ir⁺	–50	Os⁶⁺	–18	Sc³⁺	–6	VO²⁺	–12.5
Ce⁴⁺	–17	Ir²⁺	–42	Os⁸⁺	–11	Se⁴⁺	–8	W²⁺	–41
Cl⁵⁺	–2	Ir³⁺	–35	P³⁺	–4	Se⁶⁺	–5	W³⁺	–36
Co²⁺	–12	Ir⁴⁺	–29	P⁵⁺	–1	Si⁴⁺	–1	W⁴⁺	–23
Co³⁺	–10	Ir⁵⁺	–20	Pb²⁺	–32.0	Sm²⁺	–23	W⁵⁺	–19
Cr²⁺	–15	K⁺	–14.9	Pb⁴⁺	–26	Sm³⁺	–20	W⁶⁺	–13
Cr³⁺	–11	La³⁺	–20	Pd²⁺	–25	Sn²⁺	–20	Y³⁺	–12
Cr⁴⁺	–8	Li⁺	–1.0	Pd⁴⁺	–18	Sn⁴⁺	–16	Yb²⁺	–20
Cr⁵⁺	–5	Lu³⁺	–17	Pm³⁺	–27	Sr²⁺	–19.0	Yb³⁺	–18
Cr⁶⁺	–3	Mg²⁺	–5.0	Pr³⁺	–20	Ta⁵⁺	–14	Zn²⁺	–15.0
Cs⁺	–35.0	Mn²⁺	–14	Pr⁴⁺	–18	Tb³⁺	–19	Zr⁴⁺	–10
Cu⁺	–12	Mn³⁺	–10			Tb⁴⁺	–17
Cu²⁺	–11	Mn⁴⁺	–8

^aThis value is uncertain.


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