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Simulation am Hochleistungsrechner - Chemie der Zukunft?
 
Gegenwärtige Möglichkeiten am Beispiel einiger schwefelorganischer Verbindungen

Wiss. Z. Techn. Univers. Dresden 47 (1998), 2, 44-51
Matthias Mann

 
Abstract
The importance of supercomputers or workstation clusters for modern quantum chemistry calculations is discussed. Technical problems and resource requirements for high level ab initio calculations are exemplified by calculations of some interesting organic compounds, the 6-membered 1,2-dithiin ring systems. Calculations including electron correlation effects on the parent structure 1,2-dithiin, the derivatives benzo[b]-1,2-dithiin, 3-(5-hexene-1,3-diynyl)-6-(1-propynyl)-1,2-dithiin (thiarubrine A) and 3-(3-buten-1-ynyl)-6-(1,3-pentadiynyl)-1,2-dithiin (thiarubrine B) show the scope and limitations for this field of computational chemistry.

In addition to earlier calculations on the 1,2-dithiin system and the open chain valence isomers, the intrinsic reaction coordinate of ring opening on the CASSCF(12,8)/3-21G* level is presented, with a isomerization barrier of 29.8 kcal/mol (124.7 kJ/mol). A comparison of the MP2(Full)/6-31G* level vibrational spectrum with more recent experimental infrared data shows a very good agreement. The 1,2-dithiin cation is calculated as an planar compound both on UMP2(Full)/6-31G* and ROMP2(Full)/6-31G* level.

The minimum structure and infrared spectrum of benzo[b]-1,2-dithiin was calculated at the MP2(Full)/6-31G* theoretical level, and also two thiarubrines that are interesting in the field of biochemistry were fully optimized at this level of theory. The resulting CSSC dihedral angles of about 57 deg are close to the CSSC angle in the parent 1,2-dithiin structure (54 deg). The attempt to calculate vibrational spectra for thiarubrine compounds at this level failed because of hardware and software limits also on modern supercomputers.

 
 

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Dr. Matthias Mann

Walther-Hempel-Bau
Mommsenstr. 4
Raum 210

Tel.: +49 351 463-34286
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E-Mail:
Matthias.Mann@chemie.tu-dresden.de

Post:
TU Dresden
Fakultät Mathematik und
Naturwissenschaften
Fachrichtung Chemie
und Lebensmittelchemie
01062 Dresden

Pakete:
TU Dresden
Fakultät Mathematik und
Naturwissenschaften
Fachrichtung Chemie
und Lebensmittelchemie
Helmholtzstraße 10
01069 Dresden

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