The Azido Gauche Effect Implications for the Conformation of Azidoprolines
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1 The Azido Gauche Effect Implications for the Conformation of Azidoprolines Louis-Sebastian Sonntag, a Sabine Schweizer, b Christian Ochsenfeld, b * Helma Wennemers a * [a] [b] Department of Chemistry, University of Basel St. Johanns Ring 19, CH-4056 Basel (Switzerland) Fax: Helma.Wennemers@unibas.ch Institute of Physical and Theoretical Chemistry, University of Tübingen Auf der Morgenstelle 8, D Tübingen (Germany) Fax: christian.ochsenfeld@uni-tuebingen.de Supporting information Table of contents: Crystal data of 15R S2 1 H and 13 C NMR-spectra of 5R and 5S S3 Cartesian coordinates [Å] of lowest energy structures S5 1. Ethane derivatives optimized at RI-MP2/SVP level S5 2. Proline derivatives optimized at B3LYP/6-31G** level (grid 110/590) S11 Absolute energies (in hartrees) for lowest energy structures S16 3. Absolute energies for ethane derivatives at MP2/QZ2P//RI-MP2-SVP level S16 4. Absolute energies for Azp derivatives at RI-MP2/TZVP//B3LYP/6-31G** level S17 Overlay of the calculated lowest energy structure and the crystal structure of 5R S18 1
2 Crystal data of 5R and ORTEP view formula C 8 H 12 N 4 O 3 formula weight Z, calculated density 4, Mg m -3 F(000) 448 description and size of crystal colorless plate, mm 3 absorption coefficient mm -1 min/max transmission 0.98 / 0.99 temperature 173K radiation(wavelength) Mo K α (λ = Å) Crystal system, space group monoclinic, P a (2) Å b (2) Å c (2) Å α 90 β (8) γ 90 V (4) Å 3 min/max θ / number of collected reflections 7874 number of independent refections 2524 (merging r = 0.077) number of observed reflections 2226 (I>0.50 σ(i)) number of refined parameters 271 R R W goodness of fit ORTEP plot 2
3 1 H NMR and 13 C NMR spectra of 5R in d 7 -DMF 3
4 1 H NMR and 13 C NMR spectra of 5S in d 7 -DMF 4
5 Cartesian coordinates [Å] of lowest energy structures 1. Ethane derivatives optimized at RI-MP2/SVP level 1.1 X=F / Y=F, anti conformation C H F H H F H C X=F / Y=F, gauche conformation H H H H C C F F X=F / Y=NHCOH, anti conformation F C H H C H N H H C O H X=F / Y=NHCOH, gauche conformation F C H H C
6 H H N H C O H X=F / Y=NHAc, anti conformation F C H H C H N H C H O C H H H X=F / Y=NHAc, gauche conformation F C H H C H N H C H O C H H H X=F / Y=N(CH 3 )Ac, anti conformation F C
7 H H C H N H C C H H H O C H H H X=F / Y=N(CH 3 )Ac, gauche conformation F C H H C H N H C C H H H O C H H H X=N 3 / Y=N 3, anti conformation N C H H C H N H
8 N N N N X=N 3 / Y=N 3, gauche conformation N C H H C H N H N N N N X=N 3 / Y=NHCOH, anti conformation N C H H C H N H N N H C O H X=N 3 / Y=NHCOH, gauche conformation N C H H C H H N N
9 N H C O H X=N 3 / Y=NHAc, anti conformation N C H H C H N H C H O C H H H N N X=N 3 / Y=NHAc, gauche conformation N C H H C H N H C H O C H H H N N X=N 3 / Y=N(CH 3 )Ac, anti conformation 9
10 N C H H C H N H N N C C H H H O C H H H X=N 3 / Y=N(CH 3 )Ac, gauche conformation N C H H C H N H N N C C H H H O C H H H
11 2. Proline derivatives optimized at B3LYP/6-31G** level (grid 110/590) 2.1 s-trans Ac-(4R)Azp-OCH 3, anti conformation H C C N C C H C H N N H H H N C O C H H H O O C H H H s-trans Ac-(4R)Azp-OCH 3, gauche conformation H C C C N C H N H H H C H H C
12 H O C H H H O O C H N N Ac-(4R)Azp-OCH 3, anti conformation H C C N C C H C H N N H H H N C O C H H H O O C H H H s-cis Ac-(4R)Azp-OCH 3, gauche conformation H C C C
13 N C H N H H H C H H C H O C H H H O O C H N N s-trans Ac-(4S)Azp-OCH 3, anti conformation H C C C N C H H N H H C N H C N O C H H H O
14 O C H H H s-trans Ac-(4S)Azp-OCH 3, gauche conformation H C C N C C H C H N N H H N H C O C H H H O O C H H H s-cis Ac-(4S)Azp-OCH 3, anti conformation H C C C N C H H N H H
15 C H H C H O C H H H O O C H N N s-cis Ac-(4S)Azp-OCH 3, gauche conformation H C C N C C H C H N N H H N H C O C H H H O O C H H H
16 Absolute energies (in hartrees) for lowest energy structures 3. Absolute energies for ethane derivatives at MP2/QZ2P//RI-MP2/SVP level 3.1 Fluoro-substituted ethane derivatives (X=F) conformation Y anti gauche F NHCOH NHAC N(CH 3 )Ac Azido-substituted ethane derivatives (X=N 3 ) conformation Y anti gauche N NHCOH NHAC N(CH 3 )Ac
17 4. Absolute energies for Azp derivatives at RI-MP2/TZVP//B3LYP/6-31G** level 4.1 s-trans conformation of amide bond conformation anti gauche 4R S s-cis conformation of amide bond conformation anti gauche 4R S Overlay of the calculated lowest energy structure and the crystal structure of 5R The crystal structure is shown in blue, the calculated structure in red. 17
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