Supramolecular Self-Assembly of M-IDA Complexes Involving Lone-Pair···π Interactions: Crystal Structures, Hirshfeld Surface Analysis, and DFT Calculations [H2IDA = iminodiacetic acid, M = Cu(II), Ni(II)]

2011 ◽  
Vol 11 (7) ◽  
pp. 3250-3265 ◽  
Author(s):  
Saikat Kumar Seth ◽  
Indranil Saha ◽  
Carolina Estarellas ◽  
Antonio Frontera ◽  
Tanusree Kar ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Crystal Structures ◽  
Surface Analysis ◽  
Self Assembly ◽  
Lone Pair ◽  
Iminodiacetic Acid ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Π Interactions

scholarly journals Crystal structures and Hirshfeld surface analysis of transition-metal complexes of 1,3-azolecarboxylic acids

2019 ◽  
Vol 75 (9) ◽  
pp. 1319-1326
Author(s):  
Natthaya Meundaeng ◽  
Timothy John Prior ◽  
Apinpus Rujiwatra
Keyword(s):  
Carboxylic Acid ◽  
Transition Metal ◽  
Metal Complexes ◽  
Crystal Structures ◽  
Surface Analysis ◽  
Transition Metal Complexes ◽  
Self Assembly ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Single Crystal Structures

The crystal structures of five new transition-metal complexes synthesized using thiazole-2-carboxylic acid (2-Htza), imidazole-2-carboxylic acid (2-H2ima) or 1,3-oxazole-4-carboxylic acid (4-Hoxa), namely diaquabis(thiazole-2-carboxylato-κ2 N,O)cobalt(II), [Co(C4H2NO2S)2(H2O)2], 1, diaquabis(thiazole-2-carboxylato-κ2 N,O)nickel(II), [Ni(C4H2NO2S)2(H2O)2], 2, diaquabis(thiazole-2-carboxylato-κ2 N,O)cadmium(II), [Cd(C4H2NO2S)2(H2O)2], 3, diaquabis(1H-imidazole-2-carboxylato-κ2 N 3,O)cobalt(II), [Co(C4H2N2O2)2(H2O)2], 4, and diaquabis(1,3-oxazole-4-carboxylato-κ2 N,O 4)cobalt(II), [Co(C4H2NO3)2(H2O)2], 5, are reported. The influence of the nature of the heteroatom and the position of the carboxyl group in relation to the heteroatom on the self-assembly process are discussed based upon Hirshfeld surface analysis and used to explain the observed differences in the single-crystal structures and the supramolecular frameworks and topologies of complexes 1–5.

scholarly journals Recurrent π–π stacking motifs in three new 4,5-dihydropyrazolyl–thiazole–coumarin hybrids: X-ray characterization, Hirshfeld surface analysis and DFT calculations

2020 ◽  
Vol 44 (34) ◽  
pp. 14592-14603 ◽  
Author(s):  
Murtaza Madni ◽  
Muhammad Naeem Ahmed ◽  
Muhammad Hafeez ◽  
Muhammad Ashfaq ◽  
Muhammad Nawaz Tahir ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Crystal Structures ◽  
Surface Analysis ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
X Ray ◽  
Π Stacking

Two different π–π stacking modes are described, studied and characterized in the crystal structures of 4,5-dihydropyrazolyl–thiazole–coumarin hybrids, including a partial aliphatic ring.

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