ACES

The ACES II program of Professor Rod Bartlett webpage http //www.gtp.ufl.edu/Aces2/... 

Figure 5. Variation of n ace(u) with scaled energy, E/htii, derived from Eq. (A.13) with Eq — 0.5/t j>, The Roquet bands in Figure cover energy ranges such that trace( ) < 2.

J. F. Stanton et al., ACES II, Quantum Theory Project, University of Florida, Gainesville, FL 32611-8435, 2001, integral packages included are VMOL, J. Almlof and P. Taylor VPROPS (P. R. Taylor) A modified version of ABACUS (T. U, Helgaker, H, J. Aa, Jensen, J. Olsen, and P, J0rgensen. 

Fig. 12.10 Two ACE pharmacophores identified by the constrained systematic search [Dammkoehler et al. 1989],...

To a stirred solution of 0.5 ml of 10% aqueous sodium hydroxide and 8.25 mmol of the appropriate aldehyde in 10 ml of ethanol, 8.25 mmol of 2-ace tylpyri dine was added drop wise during 2-3 hours. The temperature was kept at 0°C. After stirring for another 2 hours the reaction mixture was filtered, yielding almost pure solid 2.4a (7.26 mmol, 88%) or 2.4b (7.76 mmol, 94 %). After crystallisation... 

Molden (we tested Version 3.6) is a molecular display program. It can display molecular geometries read from a number of molecular file formats. Various views of the wave function can be displayed from the output of the Gaussian and GAMESS programs. Some functionality is available from MOP AC and AMP AC files. Conversion programs are available to import wave functions from ADF, MOLPRO, ACES II, MOLCAS, DALTON, Jaguar, and HONDO. 

Davies and Warren have investigated the nitration of naphthalene, ace-naphthene and eight dimethylnaphthalenes in acetic anhydride at o °C. Rates relative to naphthalene were determined by the competition method, and the nitro-isomers formed were separated by chromatographic and identified by spectrophotometric means. The results, which are summarised in the table, were discussed in terms of various steric effects, and the applicability of the additivity rule was examined. For the latter purpose use was made of the data of Alcorn and Wells (table 10.2) relating to the nitration of monomethyl-naphthalenes at 25 °C. The additivity rule was found to have only limited utility, and it was suggested that the discrepancies might be due in part to the... 

Methylthiazole-3-oxide in the same conditions gave both 4-ace-toxymethylthiazole and 2-acetoxy-4-methylthiazole but in low yields. The reaction of 2,4-dimethylthiazole-3-oxide with p-tolyl chloride has also been studied (268), substitution occurring on the 2- and 4-methyl groups. 

The prefix ortho signifies a 1 2 disubstituted benzene ring meta signifies 1 3 disubstitu tion and para signifies 1 4 disubstitution The prefixes o m and p can be used when a substance is named as a benzene derivative or when a specific base name (such as ace tophenone) is used For example... 

As actually carried out the mixed aldol condensation product 1 3 diphenyl 2 propen 1 one has been isolated in 85% yield on treating benzaldehyde with ace tophenone in an aqueous ethanol solution of sodium hydroxide at 15-30°C... 

On Irealmenl wilh alkoxide bases esters undergo self condensalion lo give a p kelo ester and an alcohol Elhyl acelale for example undergoes a Claisen condensalion on Ireal menl wilh sodium elhoxide lo give a p kelo ester known by ils common name ethyl ace toacetate (also called acetoacetic ester)... 

Most of the reactions of ester enolates described so far have centered on stabilized eno lates derived from 1 3 dicarbonyl compounds such as diethyl malonate and ethyl ace toacetate Although the synthetic value of these and related stabilized enolates is clear chemists have long been interested m extending the usefulness of nonstabilized enolates derived from simple esters Consider the deprotonation of an ester as represented by the acid—base reaction... 

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