caa a22 4500 463219716 CHVBK 20180405153208.0 cr unu---uuuuu 170326e20071001xx s 000 0 eng 10.1134/S106193480710005X doi (NATIONALLICENCE)springer-10.1134/S106193480710005X Interpretation of hypsochromic and bathochromic shifts of vibrational frequencies of a cation exchanger [Elektronische Daten] [E. Butyrskaya, V. Shaposhnik, A. Butyrskii, Yu. Merkulova, A. Rozhkova, S. Karpov] Structures of a representative fragment of a sulfocation exchanger in the form of alkali metal salts were optimized using the Gaussian-03 program package. Frequencies of stretching vibrations of the sulfo group were calculated for structures of the contact ion and hydrate-separated ion pairs. A comparison of the calculated and experimental values of hypsochromic (bathochromic) shifts of the frequencies of stretching vibrations of the sulfo group due to the cation field suggests that the ion pair in the studied systems dissociates. The calculated IR spectra of the representative fragment of the sulfocation exchanger can be used as calculated benchmarks in analyzing substances using expert systems. Pleiades Publishing, Ltd., 2007 Butyrskaya E. Department of Chemistry, Voronezh State University, Universitetskaya pl. 1, 304006, Voronezh, Russia aut Shaposhnik V. Department of Chemistry, Voronezh State University, Universitetskaya pl. 1, 304006, Voronezh, Russia aut Butyrskii A. Department of Chemistry, Voronezh State University, Universitetskaya pl. 1, 304006, Voronezh, Russia aut Merkulova Yu Department of Chemistry, Voronezh State University, Universitetskaya pl. 1, 304006, Voronezh, Russia aut Rozhkova A. Department of Chemistry, Voronezh State University, Universitetskaya pl. 1, 304006, Voronezh, Russia aut Karpov S. Department of Chemistry, Voronezh State University, Universitetskaya pl. 1, 304006, Voronezh, Russia aut Journal of Analytical Chemistry Nauka/Interperiodica 62/10(2007-10-01), 930-934 1061-9348 62:10<930 2007 62 10809 https://doi.org/10.1134/S106193480710005X text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1134/S106193480710005X text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Butyrskaya E. Department of Chemistry, Voronezh State University, Universitetskaya pl. 1, 304006, Voronezh, Russia aut NATIONALLICENCE 700 1- Shaposhnik V. Department of Chemistry, Voronezh State University, Universitetskaya pl. 1, 304006, Voronezh, Russia aut NATIONALLICENCE 700 1- Butyrskii A. Department of Chemistry, Voronezh State University, Universitetskaya pl. 1, 304006, Voronezh, Russia aut NATIONALLICENCE 700 1- Merkulova Yu Department of Chemistry, Voronezh State University, Universitetskaya pl. 1, 304006, Voronezh, Russia aut NATIONALLICENCE 700 1- Rozhkova A. Department of Chemistry, Voronezh State University, Universitetskaya pl. 1, 304006, Voronezh, Russia aut NATIONALLICENCE 700 1- Karpov S. Department of Chemistry, Voronezh State University, Universitetskaya pl. 1, 304006, Voronezh, Russia aut NATIONALLICENCE 773 0- Journal of Analytical Chemistry Nauka/Interperiodica 62/10(2007-10-01), 930-934 1061-9348 62:10<930 2007 62 10809 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer