Intermolecular interactions: basis set and intramolecular correlation effects on semiempirical methods. Application to (C2H2)2, (C2H2)3 and (C2H4)2

Brenner, V.; Millié, P.

doi:10.1007/bf01426398

Cited by 55 publications

(49 citation statements)

References 36 publications

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“…Sometimes, the optimization step is preceded by a systematic exploration of the PES by means of a semi-empirical method. [96,97] Also, classical dynamics based on the MM3 force field have been used. [98] NBO (natural bond orbitals) analysis can be used to characterize the electron migration upon hydrogen-bond formation.…”

Section: Theoretical Approachesmentioning

confidence: 99%

Chirality Recognition between Neutral Molecules in the Gas Phase

2008

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Noncovalent interactions are particularly intriguing when they involve chiral molecules, because the interactions change in a subtle way upon replacing one of the partners by its mirror image. The resulting phenomena involving chirality recognition are relevant in the biosphere, in organic synthesis, and in polymer design. They may be classified according to the permanent or transient chirality of the interacting partners, leading to chirality discrimination, chirality induction, and chirality synchronization processes. For small molecules, high-level quantum chemical calculations for such processes are feasible. To provide reliable connections between theory and experiment, such phenomena are best studied in vacuum isolation at low temperature, using rotational, vibrational, electronic, and photoionization spectroscopy. We review these techniques and the results which have become available in recent years, with special emphasis on dimers of permanently chiral molecules and on the influence of conformational flexibility. Analogies between the microscopic mechanisms and macroscopic phenomena and between intra- and intermolecular cases are drawn.

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Section: Theoretical Approachesmentioning

confidence: 99%

Chirality Recognition between Neutral Molecules in the Gas Phase

2008

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“…Apparently, the history of quantum-mechanical calculations of the interaction energy of two ethylene molecules begins with the work of Hashimoto and Isobe. [13] At first, the interaction energy calculations of the C 2 H 4 -C 2 H 4 van der Waals complex were performed at various levels of theoretical methods from semiempirical ones [13][14][15][16][17][18] to relatively simple variants of ab initio [19][20][21][22][23][24] methods. In these works, the stability of different configurations of the ethylene dimer was investigated and the search of the most stable configuration was carried out.…”

Section: Introductionmentioning

confidence: 99%

Theoretical investigation of the ethylene dimer: Interaction energy and dipole moment

et al. 2011

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The interaction potential energy and the interaction-induced dipole moment surfaces of the van der Waals C(2)H(4)-C(2)H(4) complex has been calculated for a broad range of intermolecular separations and configurations in the approximation of rigid interacting molecules. The calculations have been carried out using high-level ab initio theory with the aug-cc-pVTZ basis set and within the framework of the analytical description of long-range interactions between ethylene molecules. Binding energy for the most stable configuration of the C(2)H(4)-C(2)H(4) complex was calculated at the CCSD(T)/CBS level of theory. The harmonic fundamental vibrational frequencies for this complex were calculated at the MP2 level of theory.

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“…Manchmal geht dem Optimierungsschritt eine systematische Erfassung der PES mit einer semi‐empirischen Methode voraus 96. 97 Auch klassische Moleküldynamik mit einem MM3‐Kraftfeld wurde angewendet 98. Die Analyse von natürlichen Bindungsorbitalen (NBO) kann dazu genutzt werden, die Elektronenverschiebung bei der Wasserstoffbrückenbildung zu charakterisieren 99…”

Section: Experimentelle Und Theoretische Methodenunclassified

Chiralitätserkennung zwischen neutralen Molekülen in der Gasphase

Zehnacker

Suhm

2008

Angewandte Chemie

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Nichtkovalente Wechselwirkungen sind bei Beteiligung chiraler Moleküle faszinierend, da sie sich auf subtile Weise ändern, wenn einer der Partner durch sein Spiegelbild ersetzt wird. Die Konsequenzen der Chiralitätserkennung sind in der Biologie, in der organischen Synthese und beim Design von Polymeren bedeutsam. Sie lassen sich danach einteilen, ob die Chiralität der wechselwirkenden Partner kurz‐ oder langlebig ist. Dies ermöglicht die Unterscheidung zwischen Chiralitätsdiskriminierung, Chiralitätsinduktion und Chiralitätssynchronisation. Für kleine neutrale Moleküle sind genaue quantenchemische Beschreibungen solcher Vorgänge möglich. Für einen Brückenschlag zwischen Theorie und Experiment empfiehlt sich ihre Untersuchung im Vakuum bei tiefen Temperaturen mit Rotations‐, Schwingungs‐, elektronischer und Photoionisationsspektroskopie. Dieser Aufsatz gibt einen Überblick über Anwendungen solcher Techniken. Dabei liegt der Schwerpunkt auf Dimeren permanent chiraler Moleküle und auf dem Einfluss der Molekülkonformation. Es werden Analogien zwischen molekularen Mechanismen und makroskopischen Phänomenen sowie zwischen intra‐ und intermolekularen Beispielen aufgezeigt.

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Intermolecular interactions: basis set and intramolecular correlation effects on semiempirical methods. Application to (C2H2)2, (C2H2)3 and (C2H4)2

Cited by 55 publications

References 36 publications

Chirality Recognition between Neutral Molecules in the Gas Phase

Chirality Recognition between Neutral Molecules in the Gas Phase

Theoretical investigation of the ethylene dimer: Interaction energy and dipole moment

Chiralitätserkennung zwischen neutralen Molekülen in der Gasphase

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