Noncovalent π⋅⋅⋅π‐Stacked Exo‐Functional Nanotubes: Subtle Control of Resorcinarene Self‐Assembly

Mansikkamäki, Heidi; Nissinen, Maija

doi:10.1002/anie.200353112

Cited by 119 publications

(56 citation statements)

References 23 publications

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“…131,132 Table 5 shows that the quality of M06-L for describing π-π stacking interactions is much better than all other local functionals and is also better than M05, B3LYP, and TPSSh. The best functional for noncovalent interactions is M05-2X, 17 which is not included in the present study because it is not designed to be a universal functional for treating transition metals as well as main-group chemistry.…”

Section: Vc Noncovalent Interactionsmentioning

confidence: 99%

A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions

Zhao

Truhlar

2006

The Journal of Chemical Physics

4,439

2,541

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Abstract.We present a new local density functional, called M06-L, for main-group and transition element thermochemistry, thermochemical kinetics, and noncovalent interactions. The functional is designed to capture the main dependence of the exchangecorrelation energy on local spin density, spin density gradient, and spin kinetic energy density, and it is parametrized to satisfy the uniform-electron-gas limit and to have good performance for both main-group chemistry and transition metal chemistry. The M06-L functional and 14 other functionals have been comparatively assessed against 22 energetic databases. Among the tested functionals, which include the popular B3LYP, BLYP, and BP86 functionals as well as our previous M05 functional, the M06-L functional gives the best overall performance for a combination of main group thermochemistry, thermochemical kinetics, and organometallic, inorganometallic, biological, and noncovalent interactions. It is also does very well for predicting geometries and vibrational frequencies. Because of the computational advantages of local functionals, the present functional should be very useful for many applications in chemistry, especially for simulations on moderate-sized and large systems and when long time scales must be addressed.

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Section: Vc Noncovalent Interactionsmentioning

confidence: 99%

A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions

Zhao

Truhlar

2006

The Journal of Chemical Physics

4,439

2,541

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“…These hexamers pack in parallel to the crystallographic c axis and form monomolecular channels of diameter about 1 nm. This special supramolecular helical hexamer composing pure organic molecules is relatively rare [41][42][43]. It is also the first example of TB analogues reported.…”

Section: Crystal Engineering Of Novel Tb Analoguesmentioning

confidence: 96%

Λ-shaped optoelectronic materials based on Tröger’s base

et al. 2011

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Tröger's base (TB) is a well-known chiral molecule with rigid concave shape that makes it applicable in different areas such as superamolecular chemistry, molecular recognition, biological labeling, and so on. In this article, we briefly summarize some recent research progress in the optoelectronic properties of novel TB analogues and their applications in optoelectronic field with emphasis on the developments achieved in our group.

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“…45 While the capsule IV -6 / D -5 / IV -6 is stabilized by hydrogen bonds, the cocrystallization of resorcinarene IV -7 with the rigid diquaternary alkylammonium salt B -18 yields a nanotubular structure held together by intratubular π … π -interaction (see Figure 12.5 ). 46 Use of the bromide anion, a weaker hydrogen bond acceptor (compared with chloride), drives the assembly process through weaker π … π and cation -π interactions instead of hydrogen bonding. In contrast, capsules can be formed from resorcinarenes with the diethylammonium ion B -11 .…”

confidence: 99%

Organic Cations in Constrained Systems

Abraham

Grubert

2010

Molecular Encapsulation

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There is growing interest in artifi cial receptors that serve as sensors of charged species. Studies of the interaction between hosts and organic cations can also advance our understanding of the recognition properties of biological systems. Because many bioactive molecules such as the neurotransmitters acetylcholine, serotonin, nicotine, or protonated γ -aminobutyric acid are ammonium ions, the complexation of these organic cations is of particular interest. Aliphatic biogenic amines are being monitored in several foodstuffs like fi sh, meat cheese and wine during ageing and storage. 1 The design of selectively bound host -guest complexes is a challenge for supramolecular chemistry. This chapter deals with host -guest systems including cyclophanes, calixarenes, homocalixarenes, and cucurbiturils as hosts. Such molecular containers (cavitands) should provide a cavity surrounded by rigid walls that enables close proximity of the guest to the wall of the host. In order to take advantage of cation -π interactions, aromatic subunits are necessary. The infl uences of shape, rigidity, and the chemical structure of the host molecules as well as the nature of the organic cations will be reviewed. More complex systems such as sensors and switchable host -guest complexes are applications which will play a pronounced role in the development of new receptors developed from base structures of the hosts. Molecular Encapsulation: Organic Reactions in Constrained SystemsEdited by Udo H. Brinker and Jean-Luc Mieusset

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Noncovalent π⋅⋅⋅π‐Stacked Exo‐Functional Nanotubes: Subtle Control of Resorcinarene Self‐Assembly

Cited by 119 publications

References 23 publications

A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions

A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions

Λ-shaped optoelectronic materials based on Tröger’s base

Organic Cations in Constrained Systems

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