Potential Energy Surface of the Benzene Dimer: Ab Initio Theoretical Study

Hobza, Pavel; Selzle, H. L.; Schlag, E. W.

doi:10.1021/ja00087a041

Cited by 422 publications

(331 citation statements)

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“…It is not surprising that because of their distinctive electronic properties they are involved in various interaction patterns including for instance p-stacking and hydrogen bonds. However, compared with benzene-benzene ring systems in case of which a wide range of computational and experimental methods have been applied [23][24][25][26][27], the studies of the intermolecular interactions of aromatic heterocyclic ring systems are far less numerous. It is particularly observed for five-membered rings.…”

Section: Introductionmentioning

confidence: 99%

The intricacies of the stacking interaction in a pyrrole–pyrrole system

Sierański

2016

Struct Chem

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Extensive calculations of potential energy surfaces for parallel-displaced configurations of pyrrole-pyrrole systems have been carried out by the use of a dispersion-corrected density functional. System geometries associated with the energy minima have been found. The minimum interaction energy has been calculated as -5.38 kcal/mol. However, bonding boundaries appeared to be relatively broad, and stacking interactions can be binding even for ring centroid distances larger than 6 Å . Though the contribution of the correlation energy to intermolecular interaction in pyrrole dimers appeared to be relatively small (around 1.6 smaller than it is in a benzenebenzene system), this system's minimum interaction energy is lower than those calculated for benzene-benzene, benzene-pyridine and even pyridine-pyridine configurations. The calculation of the charges and energy decomposition analysis revealed that the specific charge distribution in a pyrrole molecule and its relatively high polarization are the significant source of the intermolecular interaction in pyrrole dimer systems.

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Section: Introductionmentioning

confidence: 99%

The intricacies of the stacking interaction in a pyrrole–pyrrole system

Sierański

2016

Struct Chem

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“…Ab initio calculations have been shown useful for studying the non bonded interactions of aromatic molecules [5][6][7][8][9][10]. The various levels of theories and basis sets have been carefully chosen to calculate the interaction energies of aromatic(-) and stacking types of interactions that are responsible for the stabilization of double helical DNA.…”

Section: Introductionmentioning

confidence: 99%

“…Similar studies on the intermolecular interactions of cytosine dimers have been calculated with MP2/6-31G** level, whereas less accurate approach, the AMBER force field is also found useful in certain cases despite of the lack of estimating dispersion energies in the calculations. The dispersion forces, the short range exchange repulsions and electron correlation are the essential factors for the overall assessment of stacking interaction of molecules [7][8][9][10].…”

Section: Introductionmentioning

confidence: 99%

Interaction of small aromatic molecules: An <i>ab initio</i> studies on benzene and pyridine molecules

Bezbaruah¹,

Hazarika²,

Gogoi³

et al. 2011

JBPC

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The use of appropriate level of theories for studying weak interactions such as stacking of aromatic molecules has been an important aspect, since the high level methods have limitations for application to large molecules. The differences in the stacking energies of various structures are found significant for identifying the most favored stacked benzene rings and the pyridine rings. The most favored structure of benzene rings obtained from various methods are similar, and also comparable with that of reported accurate CCSD(T) method. The effect of basis set in the stacking energies of MP2 calculations is small. Thus the moderately accurate methods may be feasible for studying the stacking interactions as demonstrated for benzene and pyridine molecules.

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“…The benzene dimer represents an ideal testing ground for new correlation density functionals because of the wealth of wave-function calculations 7,8,9,10,11,12,13 on this system in different geometries. These represent both Møller-Plesset theory (MP2) and coupled-cluster theory (CCSD(T)); the more recent of the latter represent the current state-of-the-art and are extremely demanding computationally.…”

Section: Introductionmentioning

confidence: 99%

Binding energies in benzene dimers: Nonlocal density functional calculations

Puzder

Dion

Langreth

2006

The Journal of Chemical Physics

158

171

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The interaction energy and minimum energy structure for different geometries of the benzene dimer has been calculated using the recently developed nonlocal correlation energy functional for calculating dispersion interactions. The comparison of this straightforward and relatively quick density functional based method with recent calculations can elucidate how the former, quicker method might be exploited in larger more complicated biological, organic, aromatic, and even infinite systems such as molecules physisorbed on surfaces, and van der Waals crystals.

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Potential Energy Surface of the Benzene Dimer: Ab Initio Theoretical Study

Cited by 422 publications

References 0 publications

The intricacies of the stacking interaction in a pyrrole–pyrrole system

The intricacies of the stacking interaction in a pyrrole–pyrrole system

Interaction of small aromatic molecules: An <i>ab initio</i> studies on benzene and pyridine molecules

Binding energies in benzene dimers: Nonlocal density functional calculations

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Potential Energy Surface of the Benzene Dimer: Ab Initio Theoretical Study

Cited by 422 publications

References 0 publications

The intricacies of the stacking interaction in a pyrrole–pyrrole system

The intricacies of the stacking interaction in a pyrrole–pyrrole system

Interaction of small aromatic molecules: An &lt;i&gt;ab initio&lt;/i&gt; studies on benzene and pyridine molecules

Binding energies in benzene dimers: Nonlocal density functional calculations

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Interaction of small aromatic molecules: An <i>ab initio</i> studies on benzene and pyridine molecules