echet98 ConferenceComputational Heterocyclic Chemistry

Keynote; Synthesis and Methodology; Biologically Active Heterocycles/Target Oriented Synthesis ; Computational Heterocyclic Chemistry; Mechanistic Studies/Physical Properties
Theoretical Structure and Aromaticity of Scorpionine Derivatives

Conesa, Carlota; Rzepa, Henry S.;
Article 004
Received: 08 Mar 1998

keywords: Scorpionine; nitrogen heterocycles; sulfur heterocycles, NICS Aromaticity index, B3LYP/6-31G* Structures;

Ring Conformation in 3,4-Dihydropyrimidine-2-ones: An Ab Initio and Density Functional Theory Study

Kappe, C. Oliver; Fabian, Walter M. F.;
Article 005
Received: 08 Mar 1998

keywords: dihydropyrimidines; conformational analysis; DFT; ab initio; Biginelli reaction;

Theoretical Study of Acyclic Fentanyl Analogs with Analgesic Activity: Diampromide and seco-Fentanyl

Dosen-Micovic, Ljiljana; Ivanovic, Milovan; Vuckovic, Sonja; Micovic, Ivan V.;
Poster 028
Received: 04 May 1998

keywords: Fentanyl analogs; seco-Fentanyl; molecular modeling; conformational analysis;

The Fischer Indole Synthesis: a Semiempirical Study.

Rosas-Garcia, Victor M.; Quintanilla-Licea, Ramiro; Longoria R., F. Enrique;
Poster 051
Received: 12 May 1998

keywords: biogenic amines; nitrogen hetrocycles; quantum calculations; antitumor compounds;

A Theoretical and Experimental Study of the Reaction of Vinylene Carbonates with Furan and Cyclopentadiene

Margetic, Davor; Warrener, Ronald N.; Tiekink, Edward R. T.;
Article 064
Received: 13 May 1998

keywords: Vinylene carbonate; cycloaddition; Diels-Alder reaction; transition states; ab initio calculations;

PM3 Calculations on Radical Cycloadditions Leading to Caryl-Caryl Bond Formation

Rosa, Ana M.; Lobo, Ana M.; Prabhakar, Sundaresan; Rzepa, Henry S.;
Poster 074
Received: 13 May 1998

keywords: Phenanthridines; Dibenzopiranes; Radical cycloadditions; PM3 Calculations;

3-Methyl-4,5,6,7-tetrafluoro-1H-indazole: Synthesis, Structure, Spectroscopy and ab Initio Computational Study.

Hathaway, Bruce A.; Lewis, Michael; Day, Graeme; Glaser, Rainer;
Poster 076
Received: 14 May 1998

keywords: computational heterocyclic chemistry; NMR spectroscopy; indazole synthesis; nucleophilic aromatic substitution; fluorinated heterocycle; ab initio molecular orbital theory; nitrogen heterocycle; electrical dipole and quadrupole moments; materials;

Theoretical study on the hydrolsysis of sulfonylureas

Galeazzi, Roberta; Marucchini, Cesare; Mobbili, Giovanna; Orena, Mario; Porzi, Gianni.;
Poster 086
Received: 14 May 1998

keywords: Sulfonylureas; hydrolysis; AM1 calculations; transition states;

Computer-Assisted Search and Experimental Discovery of Novel Recyclizations

Babaev, Eugene V.; Efimov, Andrey V.; Orlova, Irina A.; Maiboroda, Dmitriy A.; Pasichnichenko, Konstantin Yu.; Tsisevich Alexandr A.; Bush, Alexandr A.; Rybakov, Viktor B.; Bozhenko, Svetlana V.; Lushnikov, Dmitriy E.;
Poster 110
Received: 15 May 1998

keywords: recyclization; ring transformation; computer-assisted synthesis; graph theory; nitrogen heterocycles; oxygen heterocycles; sulfur heterocycles; oxazolo[3,2-a]pyridine; indolizine; oxazole; pyridine; pyrrole;