Purdue University, Department of Chemistry, 560 Oval Drive, West Lafayette, IN, 47907, USA. *
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1 Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics. This journal is the Owner Societies 2018 Supporting Information Effects of Hydrogen Bonding on the Gas-phase Reactivity of Didehydroisoquinolinium Cation Isomers Nelson R. Vinueza, a,b Bartłomiej J. Jankiewicz, a,c Vanessa A. Gallardo, a John J. Nash a and Hilkka I. Kenttämaa* a a Purdue University, Department of Chemistry, 560 Oval Drive, West Lafayette, IN, 47907, USA. * hilkka@purdue.edu b Current Address: Department of Textile Engineering, Chemistry and Science, College of Textiles, North Carolina State University, Raleigh, NC, 27695, USA c Current Address: Institute of Optoelectronics, Military University of Technology, Kaliskiego 2, Warsaw, Poland X-ray structure (1-iodo-5-nitroisoquinoline)
2 Table 1. Experimental details Crystal data Chemical formula C 9 H 5 IN 2 O 2 M r Crystal system, space group Temperature (K) 150 Triclinic, P 1 a, b, c (Å) (13), (7), (9),, ( ) (6), (12), (11) V (Å 3 ) (11) Z 2 Radiation type Cu K (mm -1 ) Crystal size (mm) Data collection Diffractometer Rigaku Rapid II curved image plate diffractometer Absorption correction Multi-scan SCALEPACK (Otwinowski & Minor, 1997) T min, T max 0.201, No. of measured, independent and observed [I > 2 (I)] reflections R int (sin / ) max (Å -1 ) Refinement R[F 2 > 2 (F 2 )], wr(f 2 ), S No. of reflections 1677 No. of parameters 127 H-atom treatment 1677, 1677, , 0.097, 1.04 H-atom parameters constrained max, min (e Å -3 ) 0.91, Computer programs: CrystalClear (Rigaku, 2001), DENZO/SCALEPACK (Otwinowski & Minor, 1996), PATTY (DIRDIF, Beurskins, 2008), SHELXL2017/1 (Sheldrick, 2017), SHELXLE Rev816 (Hübschle et al., 2011).
3 Table 2. Table of Bond Distances in Angstroms (Å) Atoms Distance Atoms Distance I1 C (5) C4 H O1 N (6) C5 C (6) O2 N (5) C5 C (6) N1 C (6) C6 C (6) N2 C (6) C7 C (7) N2 C (7) C7 H C1 C (6) C8 C (6) C3 C (6) C8 H C3 H C9 C (6) C4 C (6) C9 H Numbers in parentheses are standard uncertainties in the least significant digits. Table 3. Table of Bond Angles in Degrees (º) Atoms Angle Atoms Angle O1 N1 O (5) C7 C6 C (4) O1 N1 C (4) C7 C6 N (4) O2 N1 C (4) C5 C6 N (4) C1 N2 C (4) C6 C7 C (4) N2 C1 C (4) C6 C7 H N2 C1 I (3) C8 C7 H C10 C1 I (3) C9 C8 C (4) N2 C3 C (4) C9 C8 H N2 C3 H C7 C8 H C4 C3 H C8 C9 C (4) C3 C4 C (4) C8 C9 H C3 C4 H C10 C9 H C5 C4 H C9 C10 C (4) C4 C5 C (4) C9 C10 C (4) C4 C5 C (4) C5 C10 C (4) C6 C5 C (4) Numbers in parentheses are standard uncertainties in the least significant digits.
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5 Minimum Energy Geometries 1-dehydroisoquinolinium cation (1) 4-dehydroisoquinolinium cation (2) 5-dehydroisoquinolinium cation (4) CASSCF(11,11)/cc-pVTZ CASSCF(11,11)/cc-pVTZ CASSCF(11,11)/cc-pVTZ 2A' doublet state (Cs) 2A' doublet state (Cs) 2A' doublet state (Cs) C C C C C C C C C C C C C C C C C C H H H H H H C H H C C C H C C H H H C H C H C H H H H H H H N N N E = au E = au E = au E (CASPT2)= au E (CASPT2)= au E (CASPT2)= au 8-dehydroisoquinolinium cation (3) 4,5-didehydroisoquinolinium cation (5) 4,5-didehydroisoquinolinium cation (5) CASSCF(11,11)/cc-pVTZ UB3LYP/cc-pVTZ UB3LYP/cc-pVTZ 2A' doublet state (Cs) 3A' triplet state (Cs) 1A' singlet state (Cs) C
6 C C C C C H H C C H H C H H H N E = au E = au E = au ZPVE = au ZPVE = au E (CASPT2)= au (H298 - E0) = 4.8 kcal/mol (H298 - E0) = 4.8 kcal/mol 4,5-didehydroisoquinolinium cation (5) 4,5-didehydroisoquinolinium cation (5) 1,5-didehydroisoquinolinium cation (6) CASSCF(12,12)/cc-pVTZ CASSCF(12,12)/cc-pVTZ UB3LYP/cc-pVTZ 3A' triplet state (Cs) 1A' singlet state (Cs) 3A' triplet state (Cs) C C C C C C C C C C C C H H H H
7 H H C C C C H H C C H H H H N N E = au E = au E = au E (CASPT2)= au E (CASPT2)= au ZPVE = au (H298 - E0) = 4.9 kcal/mol 1,5-didehydroisoquinolinium cation (6) 1,5-didehydroisoquinolinium cation (6) 1,5-didehydroisoquinolinium cation (6) UB3LYP/cc-pVTZ CASSCF(12,12)/cc-pVTZ CASSCF(12,12)/cc-pVTZ 1A' singlet state (Cs) 3A' triplet state (Cs) 1A' singlet state (Cs) C C C C C C C C C C C C H H H H C C C C H H C C H H H H H H
8 N N E = au E = au E = au ZPVE = au E (CASPT2)= au E (CASPT2)= au (H298 - E0) = 4.9 kcal/mol 4,8-didehydroisoquinolinium cation (7) 4,8-didehydroisoquinolinium cation (7) 4,8-didehydroisoquinolinium cation (7) UB3LYP/cc-pVTZ UB3LYP/cc-pVTZ CASSCF(12,12)/cc-pVTZ 3A' triplet state (Cs) 1A' singlet state (Cs) 3A' triplet state (Cs) C C C C C C H H C C H H C H H N E = au E = au E = au ZPVE = au ZPVE = au E (CASPT2)= au (H298 - E0) = 4.8 kcal/mol (H298 - E0) = 4.8 kcal/mol 4,8-didehydroisoquinolinium cation (7) 1,5-didehydroisoquinolinium cation (6) 1,5-didehydroisoquinolinium cation (6)
9 CASSCF(12,12)/cc-pVTZ UB3LYP/cc-pVTZ H atom abstraction transition state C-1 1A' singlet state (Cs) 1A' singlet state (Cs) UB3LYP/cc-pVTZ C A singlet state (C1) C C C C C H H C C H H C H H N E = au E = au E (CASPT2)= au ZPVE = au (H298 - E0) = 4.9 kcal/mol tetrahydrofuran B3LYP/cc-pVTZ alpha-dehydrotetrahydrofuran A' singlet state (Cs) UB3LYP/cc-pVTZ A doublet state (C1)
10 E = au ZPVE = au (H298 - E0) = 8.4 kcal/mol E = au E = au ZPVE = au ZPVE = au (H298 - E0) = 3.7 kcal/mol (H298 - E0) = 3.7 kcal/mol 5-dehydroisoquinolinium cation UB3LYP/cc-pVTZ 2A' doublet state (Cs)
11 E = au ZPVE = au (H298 - E0) = 4.8 kcal/mol
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