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1 Supporting Information for Interplay of Halogen and - Charge-Transfer Bondings in Intermolecular Associates of Bromo- or Iododinitrobenzene with Tetramethyl-p-phenylenediamine. Sergiy V. Rosokha, * Eric A. Loboda, Department of Biological, Chemical and Physical Sciences Roosevelt University, Chicago, IL, * srosokha@roosevelt.edu UV-Vis measurements of the concentration and temperature dependencies of complex formation between TMPD and BDNB (Figures S1 and S2), crystal structure of TMPD IDNB co-crystals (Figure S3), calculated - and halogen-bonded TMPD IDNB complexes (Figure S4), surface electrostatic potentials (Figure S5), correlation between E and E CT for whole series of - and halogen-bonded adducts (Figure S6), calculated energies of the adducts and separate components (Table S1), calculated free energies of various adducts (Table S2), Cartesian coordinates of calculated adducts.
2 Absorbance ln K Absorbance [BDNB]/Abs, M A Wavelength (nm) B y = x R² = /[TMPD], M -1 Figure S1. A) Spectral changes resulting from the addition of TMPD to 25 mm solution of BDNB in dichloromethane (22 o C). Concentration of TMPD (solid lines from the bottom to the top, in mm): 60, 121, 242, 364, 485, 606, 970 and 1212 mm. Dot-dashed line represent separate 20 mm solution of IDNB and dashed line corresponds to the separate 90 mm solution of TMPD. B) Benesi-Hildebrandt treatment of the absorption data at = 255 nm. A B Wavelength (nm) y = x R² = /T, K -1 Figure S2. A) Temperature dependence of the absorption of the mixture of BDNB (40 mm) and TMPD (80 mm) in dichloromethane showing the rise of the absorption of [TMPD, BDNB] complex upon lowering the temperature. Temperatures (from the bottom to the top at 550 nm) +19 o C, 5 o C, -11 o C, -23 o C, -35 o C, -45 o C, -65 o C, -71 o C. B) ln K vs 1/T plot resulted from the spectral data.
3 FigureS3. Fragment of the crystal structure of TMPD IDNB co-crystals showing alternating donor/ acceptor stacks in which blue lines represent intermolecular contacts shorter than the corresponding sums of van der Waals radii (Note that hydrogens are omitted, for clarity). A B Figure S4. Calculated structures of (A) - and (B) halogen bonded adducts of IDNB and TMPD
4 A B C Figure S5. Surface electrostatic potentials for BTFB (A), ITFB (B) andpyridine (C). Color ranges (in kcal mol -1 ) are: between 25 and 14 - dark blue, between 14 and 5 - light blue, between 5 and -5 green, between -5 and -14 yellow, between -14 and -25 red E CT, kcal mol R² = E, kcal mol -1 Figure S6. Correlation between E and E CT for whole series of - and halogen-bonded adducts (in CH 2 Cl 2 ) in Table 3.
5 Table S1. Calculated energies of the halogen-bonded (XB) and - bonded adducts and separate components (in Hartrees) E (gas phase) E (CH 2 Cl 2 ) BSSE XB-TMPD BDNB TMPD BDNB TMPD BDNB a TMPD BDNB a XB-TMPD IDNB TMPD IDNB XB-TMPD BPFB TMPD BPFB XB-TMPD IPFB TMPD IPFB XB-TMPD BTFB TMPD BTFB XB-TMPD ITFB TMPD ITFB XB-PYR BDNB PYR BDNB XB-PYR IDNB PYR IDNB (BDNB) (IDNB) TMPD BDNB IDNB BPFB IPFB BTFB ITFB PYR a) Additional - bonded minima
6 Table S2. Calculated free energies of complex formation ( G = G complex (G donor + G acceptor ) +BSSE), in kcal/mol. G (gas phase) G (CH 2 Cl 2 ) XB-TMPD BDNB TMPD BDNB XB-TMPD IDNB TMPD IDNB XB-TMPD BPFB TMPD BPFB XB-TMPD IPFB XB-TMPD BTFB XB-TMPD BTFB TMPD BTFB XB-TMPD ITFB TMPD ITFB XB-PYR BDNB PYR BDNB XB-PYR IDNB PYR IDNB (BDNB) (IDNB)
7 Cartesian coordinates (XB halogen bonded complexes, - - bonded complexes) gas phase CH 2 Cl 2 XB- TMPD BDNB C C C C C C H H H N O O N O O Br C C C C C C H H H H N N C H H H C H H H C H H H C H H H C C C C C C H H H N O O N O O Br C C C C C C H H H H N N C H H H C H H H C H H H C H H H TMPD BDNB C C C C C C H H H H N N C C C C C C C C H H H H N N C C
8 XB- TMPD IDNB C C C C H H H N O O C H H H C H H H C H H H C H H H N O O Br C C C C C C H H H N O O N O O C C C C C C H H H H N N C H H H C C C C H H H N O O C H H H C H H H C H H H C H H H N O O Br C C C C C C H H H N O O N O O C C C C C C H H H H N N C H H H
9 C H H H C H H H C H H H I TMPD IDNB C C C C C C H H H H N N C C C C C C H H H N O O C H H H C H H H C H H H C H H H N O O I C H H H C H H H C H H H I C C C C C C H H H H N N C C C C C C H H H N O O C H H H C H H H C H H H C H H H N O O I XB- TMPD BPFB C C C C C C
10 C C C H H H H N N C C C C C C Br C H H H C H H H C H H H C H H H F F F F F TMPD BPFB C C C C C C H H H H N N C C C C C C Br C H H H C C C C H H H H N N C C C C C C Br C H H H C H H H C H H H C H H H F F F F F C C C C C C H H H H N N C C C C C C Br C H H H C
11 XB- TMPD IPFB H H H C H H H C H H H F F F F F C C C C C C H H H H N N C C C C C C C H H H C H H H C H H H C H H H F F F F F I H H H C H H H C H H H F F F F F C C C C C C H H H H N N C C C C C C C H H H C H H H C H H H C H H H F F F F F I TMPD IPFB C C C C C C C C
12 XB- TMPD BTFB C C H H H H N N C C C C C C C H H H C H H H C H H H C H H H F F F F F I C C C C C C H H H H N N C C C C C C Br C H H H C H C C H H H H N N C C C C C C C H H H C H H H C H H H C H H H F F F F F I C C C C C C H H H H N N C C C C C C Br C H H H C H
13 H H C H H H C H H H F F F F Br TMPD BTFB C C C C C C H H H H N N C C C C C C Br C H H H C H H H C H H H C H H H F F F F Br H H C H H H C H H H F F F F Br C C C C C C H H H H N N C C C C C C Br C H H H C H H H C H H H C H H H F F F F Br XB- TMPD ITFB C C C C C C C C C C
14 C H H H H N N C C C C C C C H H H C H H H C H H H C H H H F F F F I I TMPD ITFB C C C C C C H H H H N N C C C C C C C H H H C H H H C H H H H N N C C C C C C C H H H C H H H C H H H C H H H F F F F I I C C C C C C H H H H N N C C C C C C C H H H C H H H
15 C H H H C H H H F F F F I I XB-PYR BDNB C C C C C C H H H N O O N O O Br C C C C C H H H H N H PYR BDNB C C C C C H H H H C C C C C C H H H N C H H H C H H H F F F F I I C C C C C C H H H N O O N O O Br C C C C C H H H H N H C C C C C H H H H C C C C C C H H H N
16 O O N O O Br H N XB-PYR IDNB C C C C C C H H H N O O N O O C C C C C H H H H N H I PYR IDNB C C C C C H H H H C C C C C C H H H N O O N O O H O O N O O Br H N C C C C C C H H H N O O N O O C C C C C H H H H N H I C C C C C H H H H C C C C C C H H H N O O N O O H
17 N I (BDNB)2 Br O O O O N N C C C C C C H H H Br O O O O N N C C C C C C H H H (IDNB)2 O O O O N N C C C C C C H H H O O O O N N C C C C C N I Br O O O O N N C C C C C C H H H Br O O O O N N C C C C C C H H H O O O O N N C C C C C C H H H I O O O O N N C C C C
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