Strukturen organischer Moleküle

Rademacher, Paul

doi:10.1002/3527601708

Cited by 156 publications

(142 citation statements)

References 0 publications

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“…The C(2)--S(1) distance of 1.653 (4)A is within the rather wide range of values given in the literature for the standard ~S bond length [e.g. 1.63A (Rademacher, 1987); 1.70 A (Testa, 1983)]. …”

supporting

confidence: 73%

Structure of phenacyl pentamethylenedithiocarbamate

Baumeister¹,

Dölling²,

Hartung³

et al. 1989

Acta Crystallogr C

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supporting

confidence: 73%

Structure of phenacyl pentamethylenedithiocarbamate

Baumeister¹,

Dölling²,

Hartung³

et al. 1989

Acta Crystallogr C

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“…The standard values of bond lengths, valency and dihedral angles needed to define the proper diastereoisomer were utilized as the initial set of parameters [17], Model compounds, which had the skeleton of hydroxyacetic acid were studied using ab-initio method. First of all, at 6-31G** basis set, we optimized the geometry of a conformer with starting values of both O-C-C=O and H-O-C-C torsion angles equal to 180°.…”

Section: Methodsmentioning

confidence: 99%

Semiempirical Conformational Analysis of (R,r) - Tartaric Acid, Its Dimethyl Diester, Diamide and N, N, N', N'-Tetramethyl Diamide. Ab-Initio Calculations of Some Model Compounds

Hoffmann¹,

Rychlewski²,

Rychłewska³

1996

CMST

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(R,R)-tartaric acid (AC), its dimethyl diester (ME), diainide (AM) and N,N,N',N'-tetramethyl diamide (TMA) as well as their model compounds, namely hydroxyacetic acid, its methyl ester and amide, have been studied in order to find general conformational preferences among (RR)-tartaric acid derivatives. A rotation around all rotable bonds have been scanned systematically using semiempirical methods for AC, ME, AM and TMA and ab-initio calculations for the model compounds have been carried out. In the case of AC and ME we found a tendency towards the extended conformation, which is in good agreement with available experimental data. For AM and TMA the results of semiempirical calculations are contradictory to each other. Conformations similar to those observed in the crystal structure were predicted by MNDO in the case of AM (the T conformer) and by PM3 in the case of TMA (the G" conformer). Energetically preferred conformational isomers are stabilized by intramolecular hydrogen bonds and the electrostatic CO/C*βH coplanar bond interactions. In T and G" rotamers, intramolecular hydrogen bonds leading to the formation of five-membered rings prevail, while in G + conformers, hydrogen bonded six-membered rings dominate.

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“…In the annelated 2,5-dihydrothiophene rings the bond lengths are in the normal range of C(sp3)--S and C(sp3)--C(sp 2) single and C(sp:)--C(sp 2) double bonds (Rademacher, 1987), indicating that the annelation has no distinct effect on this part of the molecule. The carbon skeleton of the title compound was found to be planar with a mean deviation from the mean plane of -0.…”

Section: (4) C(8)--h(8b)---s(1a)mentioning

confidence: 96%