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Crystals
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Crystal Engineering Involving Weak Bonds
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Crystal Engineering Involving Weak Bonds

A special issue of Crystals (ISSN 2073-4352). This special issue belongs to the section "Crystal Engineering".

Deadline for manuscript submissions: closed (15 January 2014) | Viewed by 50776

Special Issue Editor

Dr. David Turner

E-Mail Website
Guest Editor
School of Chemistry, Monash University, Melbourne, VIC 3800, Australia
Interests: coordination cages; metal-organic frameworks; metallosupramolecular systems
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleague,

Crystal engineering remains a rapidly expanding field and that expansion shows no sign of slowing. The field depends crucially on practitioners manipulating intermolecular interactions to their advantage by careful molecular design. These interactions can be relatively strong, such as the metal-ligand interactions that are used to form coordination polymers. However, many materials are dependent on weaker interactions, either wholly or in part, that determine their structure and/or properties. Such interactions range from the “classical”, such as hydrogen bonds and π-π interactions to those that are considered more “exotic”, such as halogen bonding and anion-π interactions. The weak interactions are most commonly electrostatic in nature and therefore have a degree of predictability that can be exploited. Whilst referred to as “weak” the cumulative effect of these interactions is substantial and in the absence of stronger influences on the structure their effects are very significant.This special issue of “Crystals” is devoted to the use of these weak interactions in crystal engineering. Submissions are welcome which cover any aspect of this broad topic and we hope to see this wide field represented in its entirety.

Dr. David Turner
Guest Editor

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Crystals is an international peer-reviewed open access monthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2600 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • crystal engineering
  • hydrogen-bonding
  • π–π interactions
  • halogen bonding
  • anion-π interactions
  • self-assembly

Published Papers (6 papers)

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Research

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416 KiB  
Communication
Structures and Magnetic Properties of Iron(III) Complexes with Long Alkyl Chains
by Manabu Nakaya, Kodai Shimayama, Kohei Takami, Kazuya Hirata, Saliu Alao Amolegbe, Masaaki Nakamura, Leonald F. Lindoy and Shinya Hayami
Crystals 2014, 4(2), 104-112; https://doi.org/10.3390/cryst4020104 - 15 May 2014
Cited by 7 | Viewed by 6957
Abstract
Iron(III) compounds with long alkyl chains, [Fe(Cn-pap)2]ClO4 (Cn-pap: alkoxy-2-(2-pyridylmethyleneamino)phenol, n = 8 (1), 10 (2), 12 (3), 14 (4), 16 (5)) have been synthesized. The compounds [...] Read more.
Iron(III) compounds with long alkyl chains, [Fe(Cn-pap)2]ClO4 (Cn-pap: alkoxy-2-(2-pyridylmethyleneamino)phenol, n = 8 (1), 10 (2), 12 (3), 14 (4), 16 (5)) have been synthesized. The compounds were characterized by single crystal X-ray structure analysis and temperature dependent magnetic susceptibility in order to research the relationship between magnetic properties and the presence of long alkyl chains in soft molecules of the present type. The compounds 1, 2, 3 and 4 are in the high-spin (HS) state over the temperature range of 5 to 400 K. On the other hand, compound 5 is low-spin (LS) showing that the difference in magnetic properties depends on the length of the alkyl chain in the respective compounds. Full article
(This article belongs to the Special Issue Crystal Engineering Involving Weak Bonds)
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652 KiB  
Article
Hydrogen-Bonding Motifs in Piperazinediium Salts
by Chris S. Hawes, Cherry Chen, Andrew Tran and David R. Turner
Crystals 2014, 4(1), 53-63; https://doi.org/10.3390/cryst4010053 - 04 Mar 2014
Cited by 6 | Viewed by 6489
Abstract
Four novel organic salts of piperazine and 2-methylpiperazine with p-toluenesulfonic acid and chloroacetic acid have been synthesized and structurally characterized. The hydrogen-bonding ring synthons that exist between the cation/anion pairs are compared and contrasted alongside database results. Full article
(This article belongs to the Special Issue Crystal Engineering Involving Weak Bonds)
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683 KiB  
Article
Structural Variation in Polyoxomolybdate Hybrid Crystals Comprising Ionic-Liquid Surfactants
by Takeru Ito, Keisuke Mikurube, Kimiko Hasegawa, Takashi Matsumoto, Kurato Kosaka, Haruo Naruke and Shinichi Koguchi
Crystals 2014, 4(1), 42-52; https://doi.org/10.3390/cryst4010042 - 04 Mar 2014
Cited by 11 | Viewed by 6295
Abstract
Polyoxomolybdate inorganic-organic hybrid crystals were synthesized with 1-decyl-3-methylimidazolium and 1-dodecyl-3-methylimidazolium as ionic-liquid surfactants. Both hybrid crystals possessed alternate stacking of surfactant layers and octamolybdate (Mo8) monolayers, while the molecular structures of Mo8 were different depending on the surfactants and solvents [...] Read more.
Polyoxomolybdate inorganic-organic hybrid crystals were synthesized with 1-decyl-3-methylimidazolium and 1-dodecyl-3-methylimidazolium as ionic-liquid surfactants. Both hybrid crystals possessed alternate stacking of surfactant layers and octamolybdate (Mo8) monolayers, while the molecular structures of Mo8 were different depending on the surfactants and solvents employed for crystallization. Each Mo8 anion was connected by two sodium cations to form infinite one-dimensional chain. The surfactant chains in these crystals were arranged in a complicatedly bent manner, which will be induced by the weak C–H···O hydrogen bonds between the Mo8 anions and ionic-liquid surfactants. Full article
(This article belongs to the Special Issue Crystal Engineering Involving Weak Bonds)
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523 KiB  
Article
Dimensionality Variation in Dinuclear Cu(II) Complexes of a Heterotritopic Pyrazolate Ligand
by Chris S. Hawes and Paul E. Kruger
Crystals 2014, 4(1), 32-41; https://doi.org/10.3390/cryst4010032 - 26 Feb 2014
Cited by 7 | Viewed by 6021
Abstract
Two new Cu(II) complexes of the ligand 3-carboxy-5-(2-pyridyl)-1H-pyrazole, H2L1, have been prepared and structurally characterized and found to be comprised of a similar [M2L2] dimer motif. Subtle variation in the synthetic conditions allowed isolation [...] Read more.
Two new Cu(II) complexes of the ligand 3-carboxy-5-(2-pyridyl)-1H-pyrazole, H2L1, have been prepared and structurally characterized and found to be comprised of a similar [M2L2] dimer motif. Subtle variation in the synthetic conditions allowed isolation of two metal complexes: [Cu2L12(MeOH)2], 1, a discrete dimer linked by hydrogen bonding interactions in the solid state, and poly-[Cu2L12], 2, a polymeric material where the dimer motif is linked by carboxylate bridges to give an extended two-dimensional sheet. The selective isolation of each phase by careful synthetic control highlights the subtlety and importance of the underlying synthetic conditions. Full article
(This article belongs to the Special Issue Crystal Engineering Involving Weak Bonds)
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655 KiB  
Article
σ-Hole Interactions of Covalently-Bonded Nitrogen, Phosphorus and Arsenic: A Survey of Crystal Structures
by Peter Politzer, Jane S. Murray, Goran V. Janjić and Snežana D. Zarić
Crystals 2014, 4(1), 12-31; https://doi.org/10.3390/cryst4010012 - 26 Feb 2014
Cited by 143 | Viewed by 10841
Abstract
Covalently-bonded atoms of Groups IV–VII tend to have anisotropic charge distributions, the electronic densities being less on the extensions of the bonds (σ-holes) than in the intervening regions. These σ-holes often give rise to positive electrostatic potentials through which the atom can interact [...] Read more.
Covalently-bonded atoms of Groups IV–VII tend to have anisotropic charge distributions, the electronic densities being less on the extensions of the bonds (σ-holes) than in the intervening regions. These σ-holes often give rise to positive electrostatic potentials through which the atom can interact attractively and highly directionally with negative sites (e.g., lone pairs, π electrons and anions), forming noncovalent complexes. For Group VII this is called “halogen bonding” and has been widely studied both computationally and experimentally. For Groups IV–VI, it is only since 2007 that positive σ-holes have been recognized as explaining many noncovalent interactions that have in some instances long been known experimentally. There is considerable experimental evidence for such interactions involving groups IV and VI, particularly in the form of surveys of crystal structures. However we have found less extensive evidence for Group V. Accordingly we have now conducted a survey of the Cambridge Structural Database for crystalline close contacts of trivalent nitrogen, phosphorus and arsenic with six different types of electronegative atoms in neighboring molecules. We have found numerous close contacts that fit the criteria for σ-hole interactions. Some of these are discussed in detail; in two instances, computed molecular electrostatic potentials are presented. Full article
(This article belongs to the Special Issue Crystal Engineering Involving Weak Bonds)
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Review

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1109 KiB  
Review
Terahertz Vibrations and Hydrogen-Bonded Networks in Crystals
by Masae Takahashi
Crystals 2014, 4(2), 74-103; https://doi.org/10.3390/cryst4020074 - 31 Mar 2014
Cited by 67 | Viewed by 13507
Abstract
The development of terahertz technology in the last few decades has made it possible to obtain a clear terahertz (THz) spectrum. THz vibrations clearly show the formation of weak bonds in crystals. The simultaneous progress in the code of first-principles calculations treating noncovalent [...] Read more.
The development of terahertz technology in the last few decades has made it possible to obtain a clear terahertz (THz) spectrum. THz vibrations clearly show the formation of weak bonds in crystals. The simultaneous progress in the code of first-principles calculations treating noncovalent interactions has established the position of THz spectroscopy as a powerful tool for detecting the weak bonding in crystals. In this review, we are going to introduce, briefly, the contribution of weak bonds in the construction of molecular crystals first, and then, we will review THz spectroscopy as a powerful tool for detecting the formation of weak bonds and will show the significant contribution of advanced computational codes in treating noncovalent interactions. From the second section, following the Introduction, to the seventh section, before the conclusions, we describe: (1) the crystal packing forces, the hydrogen-bonded networks and their contribution to the construction of organic crystals; (2) the THz vibrations observed in hydrogen-bonded molecules; (3) the computational methods for analyzing the THz vibrations of hydrogen-bonded molecules; (4) the dispersion correction and anharmonicity incorporated into the first-principles calculations and their effect on the peak assignment of the THz spectrum (5) the temperature dependence; and (6) the polarization dependence of the THz spectrum. Full article
(This article belongs to the Special Issue Crystal Engineering Involving Weak Bonds)
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