Influence of structural features of tri-functionalized aryl phosphates on the outcome of the S RN 1 process with stannyl anions. A DFT study.
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1 Influence of structural features of tri-functionalized aryl phosphates on the outcome of the S RN 1 process with stannyl anions. A DFT study. Viviana B. Dorn *,a, Gustavo F. Silbestri a, María T. Lockhart a, Alicia B. Chopa *,a and Adriana B. Pierini b a INQUISUR, Departamento de Química, Universidad Nacional del Sur, Avenida Alem 1253, 8000 Bahía Blanca, Argentina. b INFIQC, Departamento de Química Orgánica, Facultad de Ciencias Químicas, Universidad Nacional de Córdoba, Haya de la Torre y Medina Allende, 5000 Córdoba, Argentina. Table of Contents PES for C-OP bond fragmentation of Cartesians coordinates and Energy of the Radical Anion Cartesians coordinates and Energy of the corresponding TS 2 Cartesians coordinates and Energy of the corresponding Radical 3 PES for C-OP bond fragmentation of Cartesians coordinates and Energy of the Radical Anion Cartesians coordinates and Energy of the corresponding TS 5 Cartesians coordinates and Energy of the corresponding Radical 6 Cartesians coordinates and Energy of the Radical Anion Cartesians coordinates and Energy of the Radical Anion Cartesians coordinates and Energy of the Radical Anion Corresponding author: Tel./fax: # ; address: vdorn@uns.edu.ar (V. Dorn).
2 1 PES for C-OP bond fragmentation of (B3LYP/6-31+G* and LACVP (Sn)) Cartesians coordinates scf done: a.u.(b3lyp/6-31+g*/lacvp(sn),pcm, solvent=methanol) C C C C C C Sn C O P O O P O C C C O C
3 2 O C O C O H H H H H H H H H H H H H H H H H H H H H H H H TS.- 48 scf done: a.u.(b3lyp/6-31+g*/lacvp(sn),pcm, solvent=methanol) C C C C C C O P O C Sn C O P O O C O C C
4 3 O C O C H H H H H H H H H H H H H H H H H H H H H H H H Radical scf done: a.u.(b3lyp/6-31+g*/lacvp(sn),pcm, solvent=methanol) C C C C C C Sn C O P O C C C O O C H H H H H
5 4 H H H H H H H H H H H H H PES for C-OP bond fragmentation of (B3LYP/6-31+G* and LACVP (Sn)) Cartesians coordinates scf done: a.u.(b3lyp/6-31+g*/lacvp(sn),pcm, solvent=methanol) C C C C C
6 5 C Sn C Sn C Sn C C C C H H H H H H H H H H H H H H H H H H H H H C C C H H H H H H H H H TS.- 48 scf done: a.u.(b3lyp/6-31+g*/lacvp(sn),pcm, solvent=methanol) C C C C C C
7 6 Sn C O P O O P O C C C O C O C O C O H H H H H H H H H H H H H H H H H H H H H H H H Radical scf done: a.u.(b3lyp/6-31+g*/lacvp(sn),pcm, solvent=methanol) C C C C C C O P
8 7 O C Sn C C C O O C H H H H H H H H H H H H H H H H H H Cartesians coordinates scf done: a.u.(b3lyp/6-31+g*/lacvp(sn)) C C C C C C H O P O O P O C O C O C O
9 8 C O H Sn H H H H H H H H H H H H H C C C H H H H H H H H H Cartesians coordinates scf done: a.u.(b3lyp/6-31+g*/lacvp(sn)) C C C C C C Sn C Sn C Sn C C C C H
10 9 H H H H H H H H H H H H H H H H H H H H C C C H Cartesians coordinates scf done: a.u.(b3lyp/6-31+g*/lacvp(sn)) C C C C C C Sn C H Sn C C C C C H Sn H H H H H H H H
11 10 H H H H H H H H H H H C C C H H H H H H H H H
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