Bond length of perchlorate at different temperatures: X‐ray and neutron comparison.

Autor:	Olmstead, Marilyn M.
Předmět:	NEUTRON temperature CHEMICAL bond lengths DENSITY functional theory NITRIC oxide X-ray diffraction ACETONITRILE
Zdroj:	Acta Crystallographica Section C: Structural Chemistry; Feb2020, Vol. 76 Issue 2, p159-163, 5p
Abstrakt:	The averages (average deviations from the mean are given in square brackets) of uncorrected Cl—O bond distances in a perchlorate anion from an X‐ray diffraction analysis of (N‐{2‐[bis(pyridin‐2‐ylmethyl)amino]ethyl}pyridine‐2‐carboxamidato)(nitric oxide)manganese perchlorate acetonitrile disolvate, [Mn(C20H20N5O)(NO)]ClO4·2CH3CN or [Mn(PaPy3)(NO)]ClO4·2CH3CN, decrease from 1.447 [4] Å at 10 K to 1.428 [4] Å at 170 K. The 10 K value is close to the neutron value (1.441 [1] Å) at 18 K. Comparisons are made with a second X‐ray study at 30 K [1.444 (8) Å] and to libration‐corrected, density functional theory (DFT), and Cambridge Structural Database (CSD) values. [ABSTRACT FROM AUTHOR]
Databáze:	Complementary Index
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