Stability of cyclic (H2O)n clusters within molecular solids: Role of aromaticity

Datta, Ayan; Pati, Swapan K.

doi:10.1002/qua.20907

Cited by 10 publications

(10 citation statements)

References 44 publications

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“…The term H-bonded aromaticity was introduced for ringshaped hydrogen bonded systems with significant NICS values at the ring center. 138,139 Calculations on the (HF) 3 ring yielded a NICS(0) value of À3 ppm, suggesting that it sustains a ring current the strength of which is about 25% of that for benzene. However, GIMIC calculations showed that a very weak net Fig.…”

Section: (Hf)mentioning

confidence: 99%

The gauge including magnetically induced current method

Fliegl

Taubert

Lehtonen

et al. 2011

Phys. Chem. Chem. Phys.

384

444

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An overview of applications of the recently developed gauge including magnetically induced current method (GIMIC) is presented. The GIMIC method is used to obtain magnetically induced current densities in molecules. It provides detailed information about electron delocalization, aromatic character, and current pathways in molecules. The method has been employed in aromaticity studies on hydrocarbons, complex multi-ring organic nanorings, Möbius twisted molecules, inorganic and all-metal molecular rings and open-shell species. Recent studies on hydrogen-bonded molecules indicate that GIMIC can also be used to estimate hydrogen-bond strengths without fragmentation of the system. Preliminary results are presented on the applicability of GIMIC for investigating current transport in molecules attached to clusters simulating molecular conductivity measurements. Advantages and limitations of the GIMIC method are reviewed and discussed.

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Section: (Hf)mentioning

confidence: 99%

The gauge including magnetically induced current method

Fliegl

Taubert

Lehtonen

et al. 2011

Phys. Chem. Chem. Phys.

384

444

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“…They have also reported similar results for water clusters (H 2 O) n . 21 In their studies, nucleus-independent chemical shifts (NICSs) were used to determine the degree of aromaticity. 22 The NICS value is an often-engaged tool to assess molecular aromaticity.…”

Section: Introductionmentioning

confidence: 99%

“…As a result, regularly, new aromaticity concepts are born, some more successful than others. Recently, Datta et al. , proposed the term H-bonded aromaticity as a new kind of aromaticity. Computationally, they found a significant diamagnetic shielding at the center of cyclic HX (X = F, Cl, and Br) trimers and interpreted it as a result of ring currents passing the hydrogen bonds between the monomers.…”

Section: Introductionmentioning

confidence: 99%

On the Aromaticity of the Planar Hydrogen-Bonded (HF)₃ Trimer

Lin

Sundholm

Jusélius

2006

J. Chem. Theory Comput.

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The nuclear magnetic shieldings and magnetically induced ring currents have been calculated for the planar ring-shaped hydrogen fluoride trimer (HF)3 at correlated ab initio and density functional theory levels. Calculations of the magnetically induced current densities using the gauge-including magnetically induced current (GIMIC) method show that, contrary to a recent suggestion, (HF)3 has, at the MP2/TZVPP level, a very small ring-current susceptibility of 0.37 nA/T. Thus, only a weak net current is passing across the H···F hydrogen bond. An external magnetic field perpendicular to the ring plane induces strong edge currents circling around each HF molecule giving rise to a nonvanishing magnetic shielding at the center of the ring. The GIMIC results are supported by calculations of the long-range magnetic shielding function; the long-range magnetic shielding is very small, indicating that the magnetically induced ring-current is very weak. The surprisingly large nucleus-independent chemical shift (NICS) value for (HF)3 was recently taken as an indication of "H-bonded aromaticity". The NICS value calculated at the CCSD/QZ2P level is 2.77 ppm. The present GIMIC and aromatic ring-current shielding study shows that some care has to be taken when using NICS values as aromaticity indices.

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“…We have also considered cyclic water clusters whose strong electron delocalization due to the hydrogen bonds is termed as σ‐aromaticity 17. The optimized geometries of dimer, trimer, tetramer, and pentamer of H 2 O molecule are shown in Figure 4.…”

Section: Resultsmentioning

confidence: 99%

Coherent superposition of resonance wave function in terms of weighted orthogonalized natural localized configurations

Pakiari

Azami

2007

Int J of Quantum Chemistry

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ABSTRACT:In this research, the projection technique has been applied in order to decompose the electronic wave function into its weighted orthogonalized resonance components. These components have been constructed by determinants whose orbitals are selected among natural bond orbitals. However, the procedure is general and any other localized orbitals can be used as well. Both and delocalize systems have been considered in order to check the reliability of the calculated resonance weights. Forsystems, the presented procedure could predict significant decrease of weight of certain resonance structures when the molecular planarity was destroyed. Water cyclic clusters were also tested and the results confirmed the existence of strong -delocalization in the clusters.

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Stability of cyclic (H₂O)_n clusters within molecular solids: Role of aromaticity

Cited by 10 publications

References 44 publications

The gauge including magnetically induced current method

The gauge including magnetically induced current method

On the Aromaticity of the Planar Hydrogen-Bonded (HF)₃ Trimer

Coherent superposition of resonance wave function in terms of weighted orthogonalized natural localized configurations

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Stability of cyclic (H2O)n clusters within molecular solids: Role of aromaticity

Cited by 10 publications

References 44 publications

The gauge including magnetically induced current method

The gauge including magnetically induced current method

On the Aromaticity of the Planar Hydrogen-Bonded (HF)3 Trimer

Coherent superposition of resonance wave function in terms of weighted orthogonalized natural localized configurations

Contact Info

Product

Resources

About

Stability of cyclic (H₂O)_n clusters within molecular solids: Role of aromaticity

On the Aromaticity of the Planar Hydrogen-Bonded (HF)₃ Trimer