Noncovalent Interactions:  A Challenge for Experiment and Theory

Müller‐Dethlefs, Klaus; Hobza, Pavel

doi:10.1021/cr9900331

Cited by 1,627 publications

(1,220 citation statements)

References 264 publications

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“…10,11 While these interactions have been studied extensively, [12][13][14][15][16][17][18][19][20][21][22][23][24] their relative weakness and shallow potential energy surface makes them challenging to describe by either experiment or theory. [25][26][27][28][29] The binding energy of the gas-phase benzene dimer, for example, is 2-3 kcal/mol, and the dimer is stable only at low temperatures. 30 Only the highest levels of electronic structure theory can accurately capture these weak interactions.…”

Section: Introductionmentioning

confidence: 99%

“…1,[30][31][32][33][34][35][36][37][38][39] Both experimental 18,28,40 and theoretical [30][31][32][33][34][35] studies suggest that the benzene dimer has two almost isoenergetic geometries: T-shaped and paralleldisplaced. At the coupled cluster with singles, doubles, and perturbative triples [CCSD(T)] 41 level in an estimated complete basis set limit, the gas-phase binding energies D e (D o ) of these geometries were calculated to be 2.7 (2.4) and 2.8 (2.7) kcal/mol, respectively.…”

Section: Introductionmentioning

confidence: 99%

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Modeling π–π Interactions with the Effective Fragment Potential Method: The Benzene Dimer and Substituents

2008

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This study compares the results of the general effective fragment potential (EFP2) method to the results of a previous combined coupled cluster with single, double, and perturbative triple excitations [CCSD(T)] and symmetry-adapted perturbation theory (SAPT) study [Sinnokrot and Sherrill, J. Am. Chem. Soc., 2004, 126, 7690] on substituent effects in π-π interactions. EFP2 is found to accurately model the binding energies of the benzene-benzene, benzene-phenol, benzene-toluene, benzene-fluorobenzene, and benzene-benzonitrile dimers, as compared with high-level methods [Sinnokrot and Sherrill, J. Am. Chem. Soc., 2004, 126, 7690], but at a fraction of the computational cost of CCSD(T). In addition, an EFP-based Monte Carlo/simulated annealing study was undertaken to examine the potential energy surface of the substituted dimers.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Modeling π–π Interactions with the Effective Fragment Potential Method: The Benzene Dimer and Substituents

2008

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“…Furthermore, they play a key role in the recognition mechanism in protein-DNA complexes and intercalation of drugs into DNA [1][2][3]. Flexibility and conformational diversity of DNA and RNA can be attributed to hydrogen bonding (HB) and stacking interactions [4][5][6]. The stability of HB and stacked complexes is due to the different components of intermolecular interaction energies…”

Section: Introductionmentioning

confidence: 99%

Theoretical insights into the nature of intermolecular interactions in cytosine dimer

Czyżnikowska¹,

Zaleśny²

2009

Biophysical Chemistry

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In this study we discuss stacking interactions in cytosine dimer in conformations appearing in B-DNA crystals. The variational-perturbational scheme was applied for decomposition of the intermolecular interaction energy at the MP2 level of theory. The significant influence of the mutual orientation of cytosine monomers was observed not only on the total intermolecular interaction energy but also on its components: Different components of intermolecular interaction energy depend in different manner on parameters describing mutual orientation of cytosine monomers.

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“…7,10 Moreover, electron donating and accepting groups have the tendency to interact intermolecularly in the ground state, resulting in the formation of charge-transfer complexes. 11,12 Formation of these complexes may not only affect the behavior of the DA chromophores, but also the properties of the material as a whole.…”

Section: Introductionmentioning

confidence: 99%

Charge transfer interactions in polyesters with a donor‐(σ‐bridge)‐acceptor moiety in the repeating unit

Oosterbaan

Kaats-Richters

Jenneskens

et al. 2004

J. Polym. Sci. A Polym. Chem.

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Two high molecular weight linear polyesters were investigated to gain insight in how the photophysics of electron donor-(-spacer)-electron acceptor (DA) compounds are affected by incorporation into a polymer. They were prepared by condensation of either adipoyl or sebacoyl chloride with a diol that was functionalized with an N,N-dialkylaniline donor, a cyclohexyl type -spacer, and a 1,1-dicyanovinyl acceptor. The solubility, which is very low, and the thermal properties of the polyesters are dictated by physical crosslinking as a consequence of interchain donor-acceptor interactions. Charge transfer (CT) absorption and emission are observed, which involve CT between DA moieties of different chains rather than CT processes within a single DA unit. As a result, the photophysics of the DA units in the polyesters differs strongly from that of similar DA compounds in solution. Upon swelling the polymers with THF, the CT fluorescence disappears partly. Analogous polymers containing only an N,N-dialkylaniline donor display dual fluorescence; one band reflects local emission, while the other is attributed to excimer emission.

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Noncovalent Interactions: A Challenge for Experiment and Theory

Cited by 1,627 publications

References 264 publications

Modeling π–π Interactions with the Effective Fragment Potential Method: The Benzene Dimer and Substituents

Modeling π–π Interactions with the Effective Fragment Potential Method: The Benzene Dimer and Substituents

Theoretical insights into the nature of intermolecular interactions in cytosine dimer

Charge transfer interactions in polyesters with a donor‐(σ‐bridge)‐acceptor moiety in the repeating unit

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