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A combined experimental and computational study of supramolecular assemblies in ternary copper(II) complexes with a tetradentate N-4 donor Schiff base and halides

Bhattacharyya, Anik; Bhaumik, Prasanta Kumar; Bauza, Antonio; Jana, Partha LU ; Frontera, Antonio; Drew, Michael G. B. and Chattopadhyay, Shouvik (2014) In RSC Advances 4(102). p.58643-58651
Abstract
Three new copper(II) complexes, [Cu(L)(Cl)]ClO4 (1), [Cu(L)(Br)]ClO4 (2) and [Cu(L)(I)]ClO4 (3), have been prepared from a tetradentate symmetrical Schiff base, N,N'-bis-(1-pyridin-2-yl-ethylidene)-propane-1,3-diamine (L), and characterized by elemental analysis, IR and UV-Vis spectroscopy and single-crystal X-ray diffraction studies. Extended supra-molecular networks were generated through different weak noncovalent forces. Density functional theory (DFT) calculations were employed to estimate the contribution of each interaction in the formation of the assembly using several theoretical models. The interplay between the anion-pi and pi-pi interactions is also analyzed and a mutual reinforcement of both interactions is demonstrated. The... (More)
Three new copper(II) complexes, [Cu(L)(Cl)]ClO4 (1), [Cu(L)(Br)]ClO4 (2) and [Cu(L)(I)]ClO4 (3), have been prepared from a tetradentate symmetrical Schiff base, N,N'-bis-(1-pyridin-2-yl-ethylidene)-propane-1,3-diamine (L), and characterized by elemental analysis, IR and UV-Vis spectroscopy and single-crystal X-ray diffraction studies. Extended supra-molecular networks were generated through different weak noncovalent forces. Density functional theory (DFT) calculations were employed to estimate the contribution of each interaction in the formation of the assembly using several theoretical models. The interplay between the anion-pi and pi-pi interactions is also analyzed and a mutual reinforcement of both interactions is demonstrated. The assignment of the contribution of each interaction and its mutual influence is certainly important to shed light on the delicate mechanism that governs the molecular recognition and crystal packing. (Less)
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
RSC Advances
volume
4
issue
102
pages
58643 - 58651
publisher
Royal Society of Chemistry
external identifiers
  • wos:000345460800071
  • scopus:84911900227
ISSN
2046-2069
DOI
10.1039/c4ra09701g
language
English
LU publication?
yes
id
793141e8-6523-4f1c-895b-e9d21ba61ce2 (old id 4982703)
date added to LUP
2015-01-27 11:49:43
date last changed
2017-10-01 04:23:12
@article{793141e8-6523-4f1c-895b-e9d21ba61ce2,
  abstract     = {Three new copper(II) complexes, [Cu(L)(Cl)]ClO4 (1), [Cu(L)(Br)]ClO4 (2) and [Cu(L)(I)]ClO4 (3), have been prepared from a tetradentate symmetrical Schiff base, N,N'-bis-(1-pyridin-2-yl-ethylidene)-propane-1,3-diamine (L), and characterized by elemental analysis, IR and UV-Vis spectroscopy and single-crystal X-ray diffraction studies. Extended supra-molecular networks were generated through different weak noncovalent forces. Density functional theory (DFT) calculations were employed to estimate the contribution of each interaction in the formation of the assembly using several theoretical models. The interplay between the anion-pi and pi-pi interactions is also analyzed and a mutual reinforcement of both interactions is demonstrated. The assignment of the contribution of each interaction and its mutual influence is certainly important to shed light on the delicate mechanism that governs the molecular recognition and crystal packing.},
  author       = {Bhattacharyya, Anik and Bhaumik, Prasanta Kumar and Bauza, Antonio and Jana, Partha and Frontera, Antonio and Drew, Michael G. B. and Chattopadhyay, Shouvik},
  issn         = {2046-2069},
  language     = {eng},
  number       = {102},
  pages        = {58643--58651},
  publisher    = {Royal Society of Chemistry},
  series       = {RSC Advances},
  title        = {A combined experimental and computational study of supramolecular assemblies in ternary copper(II) complexes with a tetradentate N-4 donor Schiff base and halides},
  url          = {http://dx.doi.org/10.1039/c4ra09701g},
  volume       = {4},
  year         = {2014},
}