A hexaaza macrocyclic ligand containing acetohydrazide pendants for Ln(iii) complexation in aqueous solution. Solid-state and solution structures and DFT calculations

2008 ◽  
pp. 3841 ◽  
Author(s):  
Cristina Núñez ◽  
Rufina Bastida ◽  
Alejandro Macías ◽  
Marta Mato-Iglesias ◽  
Carlos Platas-Iglesias ◽  
...  
Keyword(s):  
Aqueous Solution ◽  
Solid State ◽  
Dft Calculations ◽  
Macrocyclic Ligand ◽  
Solution Structures

Vibrational spectroscopy and DFT calculations of di-amino acid cyclic peptides. Part I: cyclo(Gly-Gly), cyclo(L-Ala-L-Ala) and cyclo(L-Ala-Gly) in the solid state and in aqueous solution

2009 ◽  
Vol 40 (11) ◽  
pp. 1478-1497 ◽  
Author(s):  
Andrew P. Mendham ◽  
Trevor J. Dines ◽  
Martin J. Snowden ◽  
Babur Z. Chowdhry ◽  
Robert Withnall
Keyword(s):  
Aqueous Solution ◽  
Amino Acid ◽  
Solid State ◽  
Dft Calculations ◽  
Vibrational Spectroscopy ◽  
Cyclic Peptides

Secrets of Solid State and Aqueous Solution Structures of [Ni(tmdta)]2–

2014 ◽  
Vol 53 (13) ◽  
pp. 6684-6697 ◽  
Author(s):  
Roland Meier ◽  
Carlos Platas-Iglesias ◽  
Frank W. Heinemann ◽  
Gerald Linti ◽  
Jürgen Schulte ◽  
...  
Keyword(s):  
Aqueous Solution ◽  
Solid State ◽  
Solution Structures

IR/Raman spectroscopy and DFT calculations of cyclic di-amino acid peptides. Part III: comparison of solid state and solution structures of cyclo(L-Ser-L-Ser)

2009 ◽  
Vol 40 (11) ◽  
pp. 1508-1520 ◽  
Author(s):  
Andrew P. Mendham ◽  
Trevor J. Dines ◽  
M. J. Snowden ◽  
Robert Withnall ◽  
Babur Z. Chowdhry
Keyword(s):  
Raman Spectroscopy ◽  
Amino Acid ◽  
Solid State ◽  
Dft Calculations ◽  
Solution Structures

Insight into the formation of H-bonds propagating the monomeric zinc complexes of a tridentate reduced Schiff base to form an infinite chain

CrystEngComm ◽  
2021 ◽  
Author(s):  
Mainak Karmakar ◽  
Antonio Frontera ◽  
Shouvik Chattopadhyay
Keyword(s):  
Schiff Base ◽  
Solid State ◽  
Dft Calculations ◽  
Zinc Complexes ◽  
Infinite Chain ◽  
State Structure ◽  
Computational Tools ◽  
Solid State Structure ◽  
Reduced Schiff Base ◽  
Insight Into

The formation of an infinite 1D assembly is governed by the H-bonding interactions in the solid state structure of the two zinc complexes. It has been analyzed energetically using DFT calculations and several computational tools.

Separation of phenylenediamine isomers by using decamethylcucurbit[5]uril

2021 ◽  
Author(s):  
Long Cao ◽  
Han-Ling Guo ◽  
Rui Lian Lin ◽  
Li-Fei Tian ◽  
Zhi-Hua Zhang ◽  
...  
Keyword(s):  
Experimental Data ◽  
Aqueous Solution ◽  
Solid State ◽  
Phenylenediamine Isomers

Using multiple techniques, this work studied the binding behaviors of decamethylcucurbit[5]uril (Me10Q[5]) with o-, m- and p-phenylenediamine (PDA) isomers both in solid state and in aqueous solution. Experimental data indicate...

scholarly journals Iron(II) complexes of dimethyltriazacyclophane

2018 ◽  
Vol 74 (12) ◽  
pp. 1641-1649
Author(s):  
Wei-Tsung Lee ◽  
Matthias Zeller ◽  
David Upp ◽  
Yuliya Politanska ◽  
Doug Steinman ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Dft Calculations ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Coordination Mode ◽  
Functional Theory ◽  
Metal Centers ◽  
Bonding Interaction

Treatment of the ortho-triazacyclophane 1,4-dimethyltribenzo[b,e,h][1,4,7]triazacyclonona-2,5,8-triene [(C6H5)3(NH)(NCH3)2, L1] with Fe[N(SiMe3)2]2 yields the dimeric iron(II) complex bis(μ-1,4-dimethyltribenzo[b,e,h][1,4,7]triazacyclonona-2,5,8-trien-7-ido)bis[(μ-1,4-dimethyltribenzo[b,e,h][1,4,7]triazacyclonona-2,5,8-trien-7-ido)iron(II)], [Fe(C20H18N3)4] or Fe2(L1)4 (9). Dissolution of 9 in tetrahydrofuran (THF) results in solvation by two THF ligands and the formation of a simpler monoiron complex, namely bis(μ-1,4-dimethyltribenzo[b,e,h][1,4,7]triazacyclonona-2,5,8-trien-7-ido-κN 7)bis(tetrahydrofuran-κO)iron(II), [Fe(C20H18N3)2(C4H8O)2] or (L1)2Fe(THF)2 (10). The reaction is reversible and 10 reverts in vacuo to diiron complex 9. In the structures of both 9 and 10, the monoanionic triazacyclophane ligand L1− is observed in only the less-symmetric saddle conformation. No bowl-shaped crown conformers are observed in the solid state, thus preventing chelating κ3-coordination to the metal as had been proposed earlier based on density functional theory (DFT) calculations. Instead, the L1− ligands are bound in either a η2-chelating fashion through the amide and one amine donor (for one of the four ligands of 9), or solely through their amide N atoms in an even simpler monodentate η1-coordination mode. Density functional calculations on dimer 9 revealed nearly full cationic charges on each Fe atom and no bonding interaction between the two metal centers, consistent with the relatively long Fe...Fe distance of 2.912 (1) Å observed in the solid state.

scholarly journals Fluorinated azobenzenes as supramolecular halogen-bonding building blocks

2019 ◽  
Vol 15 ◽  
pp. 2013-2019 ◽  
Author(s):  
Esther Nieland ◽  
Oliver Weingart ◽  
Bernd M Schmidt
Keyword(s):  
Solid State ◽  
Dft Calculations ◽  
Visible Light ◽  
Half Life ◽  
Photophysical Properties ◽  
Bathochromic Shift ◽  
Halogen Bonding ◽  
Building Blocks ◽  
Partial Overlap

ortho-Fluoroazobenzenes are a remarkable example of bistable photoswitches, addressable by visible light. Symmetrical, highly fluorinated azobenzenes bearing an iodine substituent in para-position were shown to be suitable supramolecular building blocks both in solution and in the solid state in combination with neutral halogen bonding acceptors, such as lutidines. Therefore, we investigate the photochemistry of a series of azobenzene photoswitches. Upon introduction of iodoethynyl groups, the halogen bonding donor properties are significantly strengthened in solution. However, the bathochromic shift of the π→π* band leads to a partial overlap with the n→π* band, making it slightly more difficult to address. The introduction of iodine substituents is furthermore accompanied with a diminishing thermal half-life. A series of three azobenzenes with different halogen bonding donor properties are discussed in relation to their changing photophysical properties, rationalized by DFT calculations.

scholarly journals Synthesis, characterization and modeling of self-assembled porphyrin nanorods

2019 ◽  
Vol 23 (11n12) ◽  
pp. 1346-1354 ◽  
Author(s):  
Danielle Laurencin ◽  
Pascal G. Yot ◽  
Christel Gervais ◽  
Yannick Guari ◽  
Sébastien Clément ◽  
...  
Keyword(s):  
Solid State ◽  
Nmr Spectroscopy ◽  
Dft Calculations ◽  
Powder Diffraction ◽  
Solid State Nmr ◽  
Molecular Level ◽  
Ion Association ◽  
Free Base ◽  
X Ray ◽  
Solid State Nmr Spectroscopy

Porphyrin nanorods were prepared by ion-association between free-base meso 5,10,15,20-tetrakis-(4-[Formula: see text]-methylpyridinium)porphyrin cations and tetraphenylborate anions. The nanorods have variable lengths (up to a few micrometers long) and diameters ([Formula: see text]50–500 nm). Their structure at the molecular level was elucidated by combining multinuclear solid state NMR spectroscopy, synchrotron X-ray powder diffraction and DFT calculations.

Sign in / Sign up

Export Citation Format

Share Document