𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Ab initio study of the effect of N-substituents on properties of pyrazoles

✍ Scribed by Otilia Mó; Manuel Yáñez; Antonio L. Llamas-Saiz; Concepción Foces-Foces; José Elguero

Publisher
Elsevier Science
Year
1995
Tongue
French
Weight
756 KB
Volume
51
Category
Article
ISSN
0040-4020

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

An Ab Initio Study of Substituent Effect
An Ab Initio Study of Substituent Effects on the Electrocyclization of Silyloxyazadienes
✍ Alessandro Bongini; Zhining Xia; Mauro Panunzio 📂 Article 📅 2007 🏛 John Wiley and Sons 🌐 English ⚖ 127 KB 👁 1 views

## Abstract The electrocyclization of 4‐substituted 3‐silyloxy‐2‐azadienes to β‐lactams was studied at the MP2/6‐31G\* level of theory and the effect of the substituents on the reactivity of the azadiene and on the stereochemistry of the cyclic products was evaluated. It was shown that the electroc

Ab initio study of substituent effect on
Ab initio study of substituent effect on the addition of hydrogen fluoride to fluoroethylenes
✍ Miquel Solà; Agustí Lledós; Miquel Duran; Juan Bertrán; Oscar N. Ventura 📂 Article 📅 1990 🏛 John Wiley and Sons 🌐 English ⚖ 1009 KB

An ab initio 3-21G study of the direct addition of HF to C2H,F(4-,,, with n = 0 to 4, has been performed to investigate the effect of the substituent on the reaction. Geometry optimization of all charge-transfer complexes and transition states has been done. Standard analysis of activation energies

An ab initio investigation of the effect
An ab initio investigation of the effects of 2-exo and endo substituents on norbornane
✍ Peter Rudolf Seidl; Katia Z. Leal; José Glauco R. Tostes; C.A. Taft; Brian L. Ha 📂 Article 📅 1988 🏛 Elsevier Science 🌐 English ⚖ 292 KB

Ab initio calculations using the STO-3G basis set and optimized geometries by MM2 and MNDO are used to investigate the charge distribution of norbornane bicycle-[2.2.1 ]-heptane with 2-exe and endo substituents (methyl, ethyl, hydroxyl). The calculated net atomic charges using geometries obtained by