ANALYSIS OF SPECIALTIES OF CRYSTAL STRUCTURE FOR NON-­CHELATE CONFORMATIONS OF ETHYLENE-DIAMINETETRAACETIC ACID AND ITS SALTS WITH ALKALI AND ALKALINE EARTH METALS

ANALYSIS OF SPECIALTIES OF CRYSTAL STRUCTURE FOR NON-­CHELATE CONFORMATIONS OF ETHYLENE-DIAMINETETRAACETIC ACID AND ITS SALTS WITH ALKALI AND ALKALINE EARTH METALS

In the present study, the crystal structures of non-chelating EDTA molecules and their non-chelation salts in a zwitterionic state, along with the EDTA-chelates of alkali and alkaline earth metals, were searched and overviewed. 25 non-chelating molecules of EDTA, and zwitterions of ethylenediammoniu...

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Date:2022
Main Author: Noguchi, Daisuke
Format: Article
Language:English
Published: V.I.Vernadsky Institute of General and Inorganic Chemistry 2022
Online Access:https://ucj.org.ua/index.php/journal/article/view/485
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Journal Title:Ukrainian Chemistry Journal

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Ukrainian Chemistry Journal
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spelling oai:ojs2.1444248.nisspano.web.hosting-test.net:article-4852023-01-07T13:06:02Z ANALYSIS OF SPECIALTIES OF CRYSTAL STRUCTURE FOR NON-­CHELATE CONFORMATIONS OF ETHYLENE-DIAMINETETRAACETIC ACID AND ITS SALTS WITH ALKALI AND ALKALINE EARTH METALS Noguchi, Daisuke CCDC, EDTA, Hydrogen bonding, X-ray crystallography In the present study, the crystal structures of non-chelating EDTA molecules and their non-chelation salts in a zwitterionic state, along with the EDTA-chelates of alkali and alkaline earth metals, were searched and overviewed. 25 non-chelating molecules of EDTA, and zwitterions of ethylenediammonium-diacetate diacetic acid HOOC-CH2-(-OOC-CH2-)NH+-CH2-CH2-NH+(-CH2-COO-)-CH2-COOH and their salts (ethylenediammonium-tetraace­tic acid (HOOC-CH2-)2NH+-CH2-CH2-NH+(-CH2-COOH)2, ethylenediammonium-acetate triacetic acid (HOOC-CH2-)2NH+-CH2-CH2-NH+(-CH2-COO-)-CH2-COOH, and ethylenediammonium-tetraacetate (-OOC-CH2-)2NH+-CH2-CH2-NH+(-CH2-COO-)2 with counterions, as well as 17 types of EDTA-chelates of alkali metal ions (Li+, Na+, K+, Rb+) and alkaline earth metal ions (Mg2+, Ca2+, Sr2+, Ba2+) were analyzed using data from the Cambridge Crystallographic Data Center (CCDC). Each intramolecular contact distance between nitrogen and oxygen atoms (NH+···O) has been examined and found to be around 2.7 Å. Investigation on the distribution of the intramolecular NH+··· NH+-distances of EDTA and non-chelated salts thereof also revealed that bulky counterion and certain crystal solvent molecules correspond to change in crystal packing, and that they influenced the conformers of EDTA mo­lecules among gauche form to anti form. In the existing crystalline EDTA-chelates of alkali metals as well as alkaline earth metals, various coordination numbers (CN) and the denticity (к) of EDTA anions are displayed; CN 5 to 9, and tri- and hexadentate fashions. Intramolecular contact N···O and N···N distances correspond to the metal ion radii except for the case of Sr-EDTA chelate, probably due to differences of crystal packings in addition to the number of counterions and crystal solvent molecules. The existing data on crystalline EDTA and its salts have been gathered herein, which contributes to a further understanding and exploring applications hereafter. V.I.Vernadsky Institute of General and Inorganic Chemistry 2022-11-25 Article Article Inorganic Chemistry Неорганическая химия Неорганічна хімія application/pdf https://ucj.org.ua/index.php/journal/article/view/485 10.33609/2708-129X.88.10.2022.55-69 Ukrainian Chemistry Journal; Vol. 88 No. 10 (2022): Ukrainian Chemistry Journal; 55-69 Украинский химический журнал; Том 88 № 10 (2022): Ukrainian Chemistry Journal; 55-69 Український хімічний журнал; Том 88 № 10 (2022): Український хімічний журнал; 55-69 2708-129X 2708-1281 en https://ucj.org.ua/index.php/journal/article/view/485/249
institution Ukrainian Chemistry Journal
baseUrl_str
datestamp_date 2023-01-07T13:06:02Z
collection OJS
language English
topic_facet CCDC
EDTA
Hydrogen bonding
X-ray crystallography
format Article
author Noguchi, Daisuke
spellingShingle Noguchi, Daisuke
ANALYSIS OF SPECIALTIES OF CRYSTAL STRUCTURE FOR NON-­CHELATE CONFORMATIONS OF ETHYLENE-DIAMINETETRAACETIC ACID AND ITS SALTS WITH ALKALI AND ALKALINE EARTH METALS
author_facet Noguchi, Daisuke
author_sort Noguchi, Daisuke
title ANALYSIS OF SPECIALTIES OF CRYSTAL STRUCTURE FOR NON-­CHELATE CONFORMATIONS OF ETHYLENE-DIAMINETETRAACETIC ACID AND ITS SALTS WITH ALKALI AND ALKALINE EARTH METALS
title_short ANALYSIS OF SPECIALTIES OF CRYSTAL STRUCTURE FOR NON-­CHELATE CONFORMATIONS OF ETHYLENE-DIAMINETETRAACETIC ACID AND ITS SALTS WITH ALKALI AND ALKALINE EARTH METALS
title_full ANALYSIS OF SPECIALTIES OF CRYSTAL STRUCTURE FOR NON-­CHELATE CONFORMATIONS OF ETHYLENE-DIAMINETETRAACETIC ACID AND ITS SALTS WITH ALKALI AND ALKALINE EARTH METALS
title_fullStr ANALYSIS OF SPECIALTIES OF CRYSTAL STRUCTURE FOR NON-­CHELATE CONFORMATIONS OF ETHYLENE-DIAMINETETRAACETIC ACID AND ITS SALTS WITH ALKALI AND ALKALINE EARTH METALS
title_full_unstemmed ANALYSIS OF SPECIALTIES OF CRYSTAL STRUCTURE FOR NON-­CHELATE CONFORMATIONS OF ETHYLENE-DIAMINETETRAACETIC ACID AND ITS SALTS WITH ALKALI AND ALKALINE EARTH METALS
title_sort analysis of specialties of crystal structure for non-­chelate conformations of ethylene-diaminetetraacetic acid and its salts with alkali and alkaline earth metals
description In the present study, the crystal structures of non-chelating EDTA molecules and their non-chelation salts in a zwitterionic state, along with the EDTA-chelates of alkali and alkaline earth metals, were searched and overviewed. 25 non-chelating molecules of EDTA, and zwitterions of ethylenediammonium-diacetate diacetic acid HOOC-CH2-(-OOC-CH2-)NH+-CH2-CH2-NH+(-CH2-COO-)-CH2-COOH and their salts (ethylenediammonium-tetraace­tic acid (HOOC-CH2-)2NH+-CH2-CH2-NH+(-CH2-COOH)2, ethylenediammonium-acetate triacetic acid (HOOC-CH2-)2NH+-CH2-CH2-NH+(-CH2-COO-)-CH2-COOH, and ethylenediammonium-tetraacetate (-OOC-CH2-)2NH+-CH2-CH2-NH+(-CH2-COO-)2 with counterions, as well as 17 types of EDTA-chelates of alkali metal ions (Li+, Na+, K+, Rb+) and alkaline earth metal ions (Mg2+, Ca2+, Sr2+, Ba2+) were analyzed using data from the Cambridge Crystallographic Data Center (CCDC). Each intramolecular contact distance between nitrogen and oxygen atoms (NH+···O) has been examined and found to be around 2.7 Å. Investigation on the distribution of the intramolecular NH+··· NH+-distances of EDTA and non-chelated salts thereof also revealed that bulky counterion and certain crystal solvent molecules correspond to change in crystal packing, and that they influenced the conformers of EDTA mo­lecules among gauche form to anti form. In the existing crystalline EDTA-chelates of alkali metals as well as alkaline earth metals, various coordination numbers (CN) and the denticity (к) of EDTA anions are displayed; CN 5 to 9, and tri- and hexadentate fashions. Intramolecular contact N···O and N···N distances correspond to the metal ion radii except for the case of Sr-EDTA chelate, probably due to differences of crystal packings in addition to the number of counterions and crystal solvent molecules. The existing data on crystalline EDTA and its salts have been gathered herein, which contributes to a further understanding and exploring applications hereafter.
publisher V.I.Vernadsky Institute of General and Inorganic Chemistry
publishDate 2022
url https://ucj.org.ua/index.php/journal/article/view/485
work_keys_str_mv AT noguchidaisuke analysisofspecialtiesofcrystalstructurefornonchelateconformationsofethylenediaminetetraaceticacidanditssaltswithalkaliandalkalineearthmetals
first_indexed 2025-09-24T17:43:47Z
last_indexed 2025-09-24T17:43:47Z
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