Structure and binding energies of the porphine dimer

Mück‐Lichtenfeld, Christian

doi:10.1080/00268970701635543

Cited by 32 publications

(37 citation statements)

References 47 publications

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“…There is large body of evidence that dispersion-corrected DHDFs are powerful methods often providing results with an accuracy higher than other DFT and MP2 approaches, and thus they have helped to gain insight in various applications concerning for instance chemical reactions or the stability of noncovalently bound aggregates. 35,39,41,50,59,64,67,100,109,114,[128][129][130][131][132][133][134][135][136] For relative energies of conformers it has even been shown that dispersion-corrected DHDF results come close or lie even within the error margin of the CCSD(T) complete-basis-set (CBS) limit. 41,67,114,[137][138][139][140][141]…”

Section: Double-hybrids and London-dispersionmentioning

confidence: 99%

Double‐hybrid density functionals

Goerigk

Grimme

2014

WIREs Comput Mol Sci

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332

406

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Double‐hybrid density functionals (DHDFs) are reviewed in this study. In DHDFs parts of conventional density functional theory (DFT) exchange and correlation are replaced by contributions from nonlocal Fock‐exchange and second‐order perturbative correlation. The latter portion is based on the well‐known MP2 wave‐function approach in which, however, Kohn–Sham orbitals are used to calculate its contribution. First, related methods preceding this idea are reviewed, followed by a thorough discussion of the first modern double‐hybrid B2‐PLYP. Parallels and differences between B2‐PLYP and its various successors are then outlined. This discussion is rounded off with representative thermochemical examples demonstrating that DHDFs belong to the most robust and accurate DFT approaches currently available. This analysis also presents hitherto unpublished results for recently developed DHDFs. Finally, how double‐hybrids can be combined with linear‐response time‐dependent DFT is also outlined and the value of this approach for electronically excited states is shown. WIREs Comput Mol Sci 2014, 4:576–600. doi: 10.1002/wcms.1193 This article is categorized under: Electronic Structure Theory > Density Functional Theory

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Section: Double-hybrids and London-dispersionmentioning

confidence: 99%

Double‐hybrid density functionals

Goerigk

Grimme

2014

WIREs Comput Mol Sci

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332

406

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“…[15] Zusätzlich wurden zahlreiche Berechnungen über Aren-Aren-Wechselwirkungen verschiedener Homo-und Heterodimere veröffentlicht, [16] z. B. Benzol, [17] Toluol, [18] Nitrobenzol, [19] Pyridin, [20] Azulen, [21] Triphenylen, [22] Coronen, [23] DNA-Basen, [24] Porphin, [25] aromatische Aminosäuren [26] und andere. [27] "Coupled-Cluster"-Rechnungen von Tsuzuki et al ergaben, dass die parallel verschobene und die T-förmige Wechselwirkung des Benzoldimers die stabilsten Geometrien sind.…”

Section: Rechnungenunclassified

Aromatische Ringe in chemischer und biologischer Erkennung: Energien und Strukturen

2011

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Dieser Aufsatz beschreibt Phänomene der molekularen Erkennung von aromatischen Ringen in chemischen und biologischen Systemen in einem multidimensionalen Ansatz. Neue Ergebnisse aus der Wirt‐Gast‐Chemie, biologischen Affinitätsassays und Biostrukturanalysen, Datenbanksuchen in der Cambridge Structural Database (CSD) und der Protein Data Bank (PDB) und hochentwickelten Rechnungen, die seit dem Erscheinen eines früheren Aufsatzes in 2003 veröffentlicht wurden, sind hier zusammengefasst. Die Themen Aren‐Aren‐, Perfluoraren‐Aren‐, Schwefel‐Aren‐, Kation‐π‐ und Anion‐π‐Wechselwirkungen sowie Wasserstoffbrücken zu aromatischen Systemen werden behandelt. Das gewonnene Wissen kommt besonders der strukturbasierten Hit‐zur‐Leitstruktur‐Entwicklung und der Leitstrukturoptimierung sowohl in der pharmazeutischen als auch in der Pflanzenschutzindustrie zugute. Zudem erleichtert es die Entwicklung neuer Materialien und supramolekularer Systeme und soll zu weiteren Anwendungen von Wechselwirkungen mit aromatischen Ringen zur Kontrolle des stereochemischen Verlaufs chemischer Umsetzungen inspirieren.

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“…53) for the zinc porphine dimer and B97-D and SCS-MP2 binding energies of 14.5 kcal/mol and 19.0 kcal/mol for the free porphine dimer in this stacked orientation. 54 Two other potential energy curves were generated by replacing the Zn dispersion coefficients with XDM values for the free Zn atom and Zn 2+ ion (from volume-scaling). The results show that changing only the dispersion terms for zinc in this way can increase the binding by 2 kcal/mol (for neutral Zn) or decrease the binding by 2 kcal/mol (for Zn 2+ ).…”

Section: Intermolecular Interaction Energymentioning

confidence: 99%

Dependence of dispersion coefficients on atomic environment

Johnson

2011

The Journal of Chemical Physics

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Addition of a dispersion-energy correction to density-functional theory significantly improves potential-energy curves for dispersion-bound complexes. The exchange-hole dipole moment (XDM) model allows non-empirical calculation of atomic and molecular dispersion coefficients using only occupied orbitals and polarizabilities. In this work, the XDM model is applied to examine the dependence of dispersion coefficients on changes in atomic environment, such as charge, oxidation state, and hybridization. The variations in dispersion coefficients, and resulting energy contributions, are assessed for selected chemical examples.

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Structure and binding energies of the porphine dimer

Cited by 32 publications

References 47 publications

Double‐hybrid density functionals

Double‐hybrid density functionals

Aromatische Ringe in chemischer und biologischer Erkennung: Energien und Strukturen

Dependence of dispersion coefficients on atomic environment

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