What can pKa and NBO charges of the ligands tell us about the water and thermal stability of metal organic frameworks?-Reference-Cited by-同舟云学术

What can pKa and NBO charges of the ligands tell us about the water and thermal stability of metal organic frameworks?

Published:2014 Issue:38 Volume:2 Page:16250-16267
ISSN:2050-7488
Container-title:J. Mater. Chem. A
language:en
Short-container-title:J. Mater. Chem. A

Author:

Lu Ping¹²³⁴,Wu Yong¹²³⁴,Kang Hong¹²³⁴,Wei Haiyan⁵²³⁴,Liu Hongke⁵²³⁴⁶,Fang Min¹²³⁴⁷

Affiliation:

1. Department of Chemistry

2. School of Chemistry and Material Science

3. Nanjing Normal University

4. Nanjing 210023, China

5. Jiangsu Key Laboratory of Biofunctional Materials

6. State Key Laboratory of Coordination Chemistry

7. Jiangsu Key Laboratory for NSLSCS

Abstract

The pK_a¹ values and NBO charges of 32 carboxylate ligands and 31 N-heterocyclic ligands were calculated at 298.15 K with the B3LYP/6-31+G(d,p) level of calculations, which are useful to understand the water and thermal stability of Metal–Organic Frameworks (MOFs).

Publisher

Royal Society of Chemistry (RSC)

Subject

General Materials Science,Renewable Energy, Sustainability and the Environment,General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2014/TA/C4TA03154G

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