Dominant cation–cation supramolecular motifs in crystals. Hexagonal arrays of sextuple phenyl embraces in halometalate salts of MePh3P+

Hasselgren, Catrin; Dean, Philip A. W.; Scudder, Marcia L.; Craig, Don; Dance, Ian G.

doi:10.1039/a700004i

Cited by 39 publications

(41 citation statements)

References 12 publications

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“…Methanol gave poor spectra. A negative ion spectrum for Bu 4 NBr in the high mass range is shown in Figure 1, illustrating the formation of mono-, di-and tri-negative aggregates. The full range of observed aggregates is graphed in Figure 2.…”

Section: Resultsmentioning

confidence: 99%

“…Isolation of [(Et 4 N) 4 Br 5 ] À resulted in its dissociation, in the absence of acceleration. We were unable to effect meaningful CID experiments with other negative ions, but obtained two results with related positive ions: [(Me 3 PhN) 4 …”

Section: Resultsmentioning

confidence: 99%

“…We were unable to effect meaningful CID experiments with other negative ions, but obtained two results with related positive ions: [(Me 3 PhN) 4 …”

Section: Resultsmentioning

confidence: 99%

“…The calculations indicate also that the aggregates are probably quite mobile, with multiple structures on a relatively flat energy surface, separated by barriers probably less than 10 kJ mol À1 . 3 À 154 À 30.8 (Me 4 N ) 3 (Br À ) 4 À 241 À 34.5 (Me 4 N ) 4 (Br À ) 5 À 317 À 35.3 Et 4 N (Br À ) 2 À 60.6 À 20.2 (Et 4 N ) 2 (Br À ) 3 À 149 À 29.8 (Et 4 N ) 3 (Br À ) 4 À 228 À 32.6 (Et 4 N ) 4 (Br À ) 5 À 286 À 31.8 Et 4 N I À À 34.6 À 17.3 Et 4 N (I À ) 2 À 57.8 À 19.3 (Et 4 N ) 2 I À À 59.9 À 20.0 (Et 4 N ) 2 (I À ) 2 À 108 À 27.0 (Et 4 N ) 3 (I À ) 3 À 188 À 31.3 (Et 4 N ) 4 (I À ) 5 À 300 À 33.3…”

Section: Resultsunclassified

“…Bu 4 N Br À À 34.2 À 17.1 Bu 4 N (Br À ) 2 À 58.0 À 19.3 (Bu 4 N ) 2 Br À À 65.4 À 21.8 (Bu 4 N ) 2 (Br À ) 2 À 122 À 30.4 (Bu 4 N ) 2 (Br À ) 3 À 153 À 30.6 (Bu 4 N ) 3 (Br À ) 3 À 209 À 34.8 (Bu 4 N ) 3 (Br À ) 4 À 248 À 35.4 (Bu 4 N ) 4 (Br À ) 5 À 300 À 33.3 Our results provide some insight into the energies of these supramolecular assemblies, which was our main goal. Polyatomic cations can be mutually attractive, due to the van der Waals attraction exceeding the electrostatic repulsion from the dispersed positive charge.…”

Section: Resultsmentioning

confidence: 99%

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Supramolecular Assemblies of Quaternary Ammonium Cations and Halide Anions in the Gas Phase: ESMS-FTICR Data and Computer Modelling

Hasselgren¹,

Fisher²,

Jagner³

et al. 2000

Chem. Eur. J.

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Supramolecular aggregates of tetraalkylammonium halides (R4NX) are formed by electrospray out of acetonitrile solution. Mass spectrometry reveals 88 charged aggregates for R= Me, Et, Bu; X= Br, I, ranging up to [(Bu4N)39Br42]3- in size. With the objective of improving calculations of intermolecular energies for supramolecular aggregates of ions, calibrated semi-empirical potentials for inter-ion interactions have been developed and applied to these aggregates. The accuracy of the calculated energies is supported by the measured collisional dissociation energy of (Et4N+)4 (I-)5. Energy optimisations indicate that the probable structures have the halide ions dispersed in a matrix of cations, which, for Bu4N+, can be mutually attractive. The aggregates are structurally fluid, with multiple structures separated by 4-8 kJmol(-1). The energy calculations are entirely consistent with the observed formation of large aggregates, and of multiply charged anions. It is estimated that the cohesive energies of supramolecular assemblies of ions such as these reach about 40 kJmol(-1) per constituent ion.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

“…We were unable to effect meaningful CID experiments with other negative ions, but obtained two results with related positive ions: [(Me 3 PhN) 4 …”

Section: Resultsmentioning

confidence: 99%

Section: Resultsunclassified

Section: Resultsmentioning

confidence: 99%

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Supramolecular Assemblies of Quaternary Ammonium Cations and Halide Anions in the Gas Phase: ESMS-FTICR Data and Computer Modelling

Hasselgren¹,

Fisher²,

Jagner³

et al. 2000

Chem. Eur. J.

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Dimorphic Intra- and Intermolecular Aryl Motifs in Symmetrical Hexafaceted Molecules (ArnX)3Y-Z-Y(XArn)3

Scudder

Dance

2002

Chem. Eur. J.

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Metabolomik am lebenden Tier: Ein neuartiges Festphasenmikroextraktions(SPME)‐Instrument, das mit einer Injektionsnadel arbeitet, kann instabile Metabolite direkt aus dem Blutstrom abfangen. Solche Metabolite lassen sich durch Fällungs‐ und Ultrafiltrationsmethoden nicht nachweisen, was darauf schließen lässt, dass herkömmliche Ansätze der Blutentnahme nicht das vollständige Metabolom erfassen.

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Basic Concepts and Principles

Haiduc

Edelmann

1999

Supramolecular Organometallic Chemistry

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Because the basic concepts and principles of supramolecular organometallic chemistry are not necessarily familiar to every organometallic chemist, the basic concepts and principles of supramolecular chemistry and its specific vocabulary, which crcated a new language in chemistry, will be briefly introduced here. Chemists are, in general. preoccupied with the molecular structure of their compounds. i.e. with the nature and reciprocal position or arrangement of the atoms and the nature of bonding forces which hold together the atoms in a molecule. Only relatively recently have chemists become intensively preoccupied with intermolecular forces, acting mainly in condensed phases, and with the structures of the systems which might result from such intermolecular interaction. The subject became particularly fashionable after J. M. Lehn [l], D. J. Cram 121, and C. J. Pedersen 131 received the Nobel Prize for their work originating from the study of crown ethers, further extended over the socalled cryptands, carcerands, and other species capable of trapping ions or molecules in their cavities 141. New ideas about molecular recognition and 'liost. gucd chemistry [2a] added new dimensions to the field of intermolecular interactions. Thus, Supramolecular Chemistry was born. Since every subject has a history, it should be mentioned that a book about intermolecular interactions was published in German, in 1927 by P. Pfeiffer IS] and the term 'Uberritolekuk' was used to describe systems formed by hydrogen-bond association of carboxylic acids with formation of dimeric species [6].It seems that the term 'supruimlcculur clianistry' was first used in 1978 by J. M. Lehn with the statement: "Just us thew is uJic.lrl qjnioleculur clieiiii.strj9 bused on the covulent bond, tltere is u@dd c!J'.sirprcrntoleeul~ir climiistrj; the clieniistrj* c!f'inolccvlrr cisseinblies cind of' the intc~rniol~~culrr bond" [ 71. Today supramolecular chemistry is defined as "the chemistry of'molc~culur cisscwiblie.s and qf the interinoliwdrr bond". It is the "chemistry bejrond the inoleculi~ and deals with orpnized entities of highzr complexity that result jrom the ussociution of' two or more clieinicd species hc4l 1.1 De5nition.s

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Dominant cation–cation supramolecular motifs in crystals. Hexagonal arrays of sextuple phenyl embraces in halometalate salts of MePh3P+

Cited by 39 publications

References 12 publications

Supramolecular Assemblies of Quaternary Ammonium Cations and Halide Anions in the Gas Phase: ESMS-FTICR Data and Computer Modelling

Supramolecular Assemblies of Quaternary Ammonium Cations and Halide Anions in the Gas Phase: ESMS-FTICR Data and Computer Modelling

Dimorphic Intra- and Intermolecular Aryl Motifs in Symmetrical Hexafaceted Molecules (ArnX)3Y-Z-Y(XArn)3

Basic Concepts and Principles

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