✦ LIBER ✦

Ab initio and semiempirical calculations on the tautomeric equilibria of N-unsubstituted and N-substituted benzotriazoles

✍ Scribed by Katritzky, Alan R.; Yannakopoulou, Konstantina; Anders, Ernst; Stevens, John; Szafran, Miroslaw

Book ID: 126408607
Publisher: American Chemical Society
Year: 1990
Tongue: English
Weight: 611 KB
Volume: 55
Category: Article
ISSN: 0022-3263
DOI: 10.1021/jo00309a009

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Semiempirical and ab initio Calculations

Semiempirical and ab initio Calculations on the Tautomerism of Pyrazolin-5-ones in the Gas Phase and in Solution

✍ C. Krebs; Dr. W. Förster; Dr. H.-J. Köhler; Doz. Dr. C. Weiss; Dr. H.-J. Hofmann 📂 Article 📅 1982 🏛 John Wiley and Sons 🌐 English ⚖ 277 KB

**Semiempirische und ab initio Berechnungen zur Tautomerie von Pyrazolin‐5‐onen in der Gasphase und in Lösung** Es werden die Ergebnisse einer durchgehend theoretischen Behandlung der Tautomeriegleichgewichte von Pyrazolin‐5‐onen vorgestellt. Der Formalismus beinhaltet die Berechnung der potentiell

N-Acyl imine/enamide tautomerism and con

N-Acyl imine/enamide tautomerism and conformational equilibria of methyl 2-acetamidoacrylate An ab initio study

✍ Carlos Cativiela; JoséI. García; JoséA. Mayoral; Luis Salvatella 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 749 KB

GIAO ab initio calculations of nuclear s

GIAO ab initio calculations of nuclear shieldings of monosubstituted benzenes and N-substituted pyrazoles

✍ Mikael Begtrup; Thomas Balle; Rosa Marı́a Claramunt; Dionisia Sanz; José Antonio 📂 Article 📅 1998 🏛 Elsevier Science 🌐 English ⚖ 952 KB

Experimental ( 13 C NMR) and Theoretical

Experimental ( 13 C NMR) and Theoretical ( ab Initio Molecular Orbital Calculations) Studies on the Prototropic Tautomerism of Benzotriazole and Some Derivatives Symmetrically Substituted on the Benzene Ring

✍ Poznański, Jarosław; Najda, Andżelika; Bretner, Maria; Shugar, David 📂 Article 📅 2007 🏛 American Chemical Society 🌐 English ⚖ 202 KB

Ab initio SCF calculations on low-energy

Ab initio SCF calculations on low-energy conformers of N-acetyl-N'-methylalaninamide and N-acetyl-N'-methylglycinamide

✍ Boehm, Hans Joachim; Brode, Stefan 📂 Article 📅 1991 🏛 American Chemical Society 🌐 English ⚖ 880 KB

Ab initio calculations on the hydration

Ab initio calculations on the hydration of dimethylpyrazole and indazole. Solvent effects on tautomeric energies.

✍ M. Hodos̆ĕk; D. Kocjan; D. Hadz̆i 📂 Article 📅 1988 🏛 Elsevier Science 🌐 English ⚖ 575 KB