Computational 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 C_aryl-C_aryl 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;