NDLI: Experimental, DFT and quantum Monte Carlo studies of a series of peptide-based metal–organic frameworks: synthesis, structures and properties

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Inorganic Chemistry Frontiers Vol - 1 Issue - 6

Inorganic Chemistry Frontiers Vol - 1 Issue - 5

Inorganic Chemistry Frontiers Vol - 1 Issue - 4

Inorganic Chemistry Frontiers Vol - 1 Issue - 3

Inorganic Chemistry Frontiers Vol - 1 Issue - 2

Experimental, DFT and quantum Monte Carlo studies of a series of peptide-based metal–organic frameworks: synthesis, structures and properties

Content Provider	Royal Society of Chemistry (RSC)
Author	Zhuang, Gui-lin Zhong, Xing Tan, Li Chen, Wu-lin Wang, Jian-guo Zheng, Jun Yao, Hong-zhou
Copyright Year	2014
Abstract	A series of bio-analogous peptide-based metal–organic frameworks (Mn(1), Fe(2), Co(3), Cu(4), Ag(5) and Pb(6)) based on one cyclic dipeptide (2,5-piperazinedione-1,4-diacetic acid, H2PODC) were obtained and the relationships between properties (luminescence and magnetism) and structure was investigated. Crystal structure analysis shows that (1) 1–3 feature a three-dimensional isomorphic framework; (2) 4 shows one two-dimensional plane structure; (3) 5 shows a three-dimensional framework with one alternate Ag–Ag chain (dAg–Ag = 2.7918 and 2.9346 Å); (4) 6 indicates a three-dimensional structure with one dimensional 7.0 × 7.0 Å2 channel. Combination of magnetic measures and quantum Monte Carlo (QMC) studies reveals that 1 has anti-ferromagnetic properties with a J of −0.5 cm−1 and 4 exhibits ferromagnetic properties with a J of 2.23 cm−1, while both 2 and 3 show ferrimagnetic properties. Spin polarized density functional theory (DFT) calculations uncover that antiferromagnetism of 1 is attributed to the coupling of paramagnetic Mn(II) ions by −/−/+ spin nets of linking carboxylate, while in 4 ferromagnetic superexchange of Cu(II) ions is derived from the spin polarization effect through the carboxylate bridge in the +/+/+ spin nets of linking carboxylates. Furthermore, DFT calculation results show that two absorption peaks of 5 should be attributed to the transitions of the valence band (VB)→ the second empty band and VB→ the conduction band (CB), and one emission peak is the result of the CB→VB transition, where the electrons transfer from the Ag–Ag metal bond to localized 4d orbitals of Ag atoms.
Starting Page	526
Ending Page	533
Page Count	8
File Format	HTM / HTML PDF
ISSN	20521553
Volume Number	1
Issue Number	7
Journal	Inorganic Chemistry Frontiers
DOI	10.1039/c4qi00043a
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	QMC CB Monte Carlo Lead Dipeptide Carboxylic acid Luminescence Representation theory Quantum Monte Carlo method Ferromagnetism Ferrimagnetism Spin group Density functional theory Antiferromagnetism Paramagnetism Superexchange Valence and conduction bands Citizens band radio
Content Type	Text
Resource Type	Article
Subject	Inorganic Chemistry

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