Calculation and Comparison of Energy Interaction and Intensity Parameters for the Interaction of Nd(III) with DL-Valine, DL-Alanine and 𝛽-Alanine in Presence and Absence of Ca²⁺/Zn²⁺ in Aqueous and Different Aquated Organic Solvents Using 4f-4f Transition Spectra as Probe

Table 1

Computed value of energy interaction parameters—Slater Condon 𝐹_𝐾 (cm-1), Spin Orbit Interaction 𝜉_4𝑓 (cm-1), Nephelauxetic ratio (𝛽), bonding (b^1/2), and covalency (𝛿) parameters of Nd(III), Nd(III) : amino acid (1 : 1), Nd(III) : amino acid : Ca(II) (1 : 1 : 1), and Nd(III) : amino acid : Zn(II) (1 : 1 : 1) in aqueous and different aquated organic solvents (50 : 50) at pH4.

System	F2	F4	F6	𝜉4f	𝛽	b^1/2	𝛿
1. Solvent—Water
Ligand—DL-valine
Nd(III)	328.77	48.22	5.20	951.55	1.0220	0.1048	2.1527
Nd(III): L	328.21	48.21	5.19	951.54	1.0270	0.1161	2.6260
Nd(III) : L : Ca(II)	327.94	48.19	5.17	950.01	1.0293	0.1211	2.8498
Nd(III) : L : Zn(II)	327.83	48.12	5.17	950.00	1.0303	0.1231	2.9400
Ligand—DL-alanine
Nd(III) : L	327.68	48.60	5.25	961.65	1.0308	0.1242	2.9904
Nd(III) : L : Ca(II)	327.55	48.69	5.24	961.62	1.0323	0.1270	3.1258
Nd(III) : L : Zn(II)	327.49	48.69	5.23	961.60	1.0330	0.1284	3.1928
Ligand— 𝛽-alanine
Nd(III) : L	327.87	48.67	5.24	959.59	1.0295	0.1215	2.8672
Nd(III) : L : Ca(II)	327.84	48.66	5.23	959.57	1.0298	0.1221	2.8958
Nd(III) : L: Zn(II)	327.82	48.65	5.22	959.55	1.0301	0.1226	2.9172
2. Solvent—Methanol
Ligand—DL-valine
Nd(III)	330.12	48.10	5.13	928.15	1.0068	0.0583	0.6746
Nd(III) : L	330.02	48.09	5.13	928.14	1.0076	0.0618	0.7587
Nd(III) : L : Ca(II)	330.00	48.07	5.12	928.13	1.0083	0.0646	0.8263
Nd(III) : L : Zn(II)	329.95	48.05	5.10	928.12	1.0113	0.0752	1.1176
Ligand—DL-alanine
Nd(III) : L	330.07	48.09	5.12	928.54	1.0077	0.0623	0.7711
Nd(III) : L : Ca(II)	330.00	48.08	5.10	928.52	1.0117	0.0766	1.1588
Nd(III) : L : Zn(II)	329.98	48.08	5.10	928.49	1.0119	0.0772	1.1786
Ligand— 𝛽-alanine
Nd(III) : L	330.03	48.14	5.12	927.40	1.0080	0.0634	0.7973
Nd(III) : L : Ca(II)	329.99	48.13	5.10	927.39	1.0091	0.0673	0.8988
Nd(III) : L: Zn(II)	329.92	48.12	5.09	927.30	1.0125	0.0790	1.2333
3. Solvent—MeCN
Ligand—DL-valine
Nd(III)	330.11	48.13	5.13	928.06	1.0069	0.0587	0.6854
Nd(III) : L	330.08	48.12	5.11	928.02	1.0078	0.0623	0.7709
Nd(III) : L : Ca(II)	330.07	48.12	5.10	928.01	1.0079	0.0629	0.7846
Nd(III) : L : Zn(II)	330.06	48.11	5.05	927.95	1.0080	0.0633	0.7955
Ligand—DL-alanine
Nd(III) : L	329.94	48.18	5.12	927.85	1.0083	0.0645	0.8250
Nd(III) : L : Ca(II)	329.92	48.14	5.11	927.83	1.0079	0.0628	0.7820
Nd(III) : L : Zn(II)	329.91	48.12	5.09	927.80	1.0086	0.0655	0.8501
Ligand— 𝛽-alanine
Nd(III) : L	329.98	48.20	5.12	928.11	1.0081	0.0638	0.8085
Nd(III) : L : Ca(II)	329.97	48.19	5.11	928.10	1.0083	0.0642	0.8184
Nd(III) : L: Zn(II)	329.95	48.17	5.10	928.07	1.0084	0.0650	0.8304
4. Solvent—DMF
Ligand—DL-valine
Nd(III)	329.99	48.20	5.14	929.45	1.0082	0.0640	0.8122
Nd(III) : L	329.96	48.11	5.12	929.43	1.0113	0.0753	1.1216
Nd(III) : L : Ca(II)	329.29	48.61	5.11	929.40	1.0177	0.0941	1.7383
Nd(III) : L : Zn(II)	329.27	48.61	5.10	929.35	1.0180	0.0950	1.7726
Ligand—DL-alanine
Nd(III) : L	329.77	48.15	5.14	933.42	1.0131	0.0809	1.2916
Nd(III) : L : Ca(II)	329.21	48.12	5.10	933.36	1.0182	0.0953	1.7848
Nd(III) : L : Zn(II)	329.21	48.08	5.05	933.30	1.0183	0.0956	1.7933
Ligand— 𝛽-alanine
Nd(III) : L	329.80	48.12	5.14	934.58	1.0130	0.0805	1.2797
Nd(III) : L : Ca(II)	329.26	48.10	5.12	934.55	1.0182	0.0954	1.7894
Nd(III) : L: Zn(II)	329.25	48.61	5.21	934.53	1.0183	0.0956	1.7952
5. Solvent—Dioxane
Ligand—DL-valine
Nd(III)	330.15	48.14	5.13	927.18	1.0064	0.0567	0.6372
Nd(III) : L	330.11	48.14	5.12	927.16	1.0069	0.0591	0.6928
Nd(III) : L : Ca(II)	330.09	48.12	5.11	927.13	1.0071	0.0596	0.7050
Nd(III) : L : Zn(II)	330.02	48.10	5.10	927.12	1.0082	0.0642	0.8181
Ligand—DL-alanine
Nd(III) : L	330.06	48.11	5.12	928.54	1.0074	0.0627	0.7793
Nd(III) : L : Ca(II)	330.04	48.10	5.11	928.50	1.0081	0.0637	0.8061
Nd(III) : L : Zn(II)	330.02	48.13	5.13	928.49	1.0083	0.0642	0.8186
Ligand— 𝛽-alanine
Nd(III) : L	330.08	48.12	5.13	929.14	1.0081	0.0636	0.8026
Nd(III) : L : Ca(II)	330.06	48.11	5.12	929.13	1.0083	0.0642	0.8184
Nd(III) : L : Zn(II)	330.04	48.10	5.11	929.10	1.0085	0.0651	0.8405