1
Unraveling the regioselectivity of odd electron halogen bond formation using electrophilicity index and chemical
hardness parameters
Prasanta Bandyopadhyay, Soumyadip Ray and Md. Motin Seikh*
a
Department of Chemistry, Visva-Bharati, Santiniketan-731235, West Bengal, India
Supporting Information
Contents
1. Figure S1: Fukui functions of CF
2
Cl
2
, CFCl
3
, CHF
2
Cl and CHFCl
2
…….2
2. Table S1: BSSE and ZPE corrected Interaction energy (ΔE, kcal mol
-1
); Bond length (Å), total van der Waal radii of complexation
atoms radii (Å), Bond angle () and coordinates of optimized complexes for Freon...Cl Complexes. ..........4
3. Table S2: BSSE and ZPE corrected Interaction energy (ΔE, kcal mol
-1
); Bond length (Å), total van der Waal radii of complexation
atoms radii (Å), Bond angle () and coordinates of optimized complexes for Freon... OCl Complexes. ..........6
4. Table S3: BSSE and ZPE corrected Interaction energy (ΔE, kcal mol
-1
); Bond length (Å), total van der Waal radii of complexation
atoms radii (Å), Bond angle () and coordinates of optimized complexes for Freon...NO Complexes. ..........8
5. Table S4: BSSE and ZPE corrected Interaction energy (ΔE, kcal mol
-1
); Bond length (Å), total van der Waal radii of complexation
atoms radii (Å), Bond angle () and coordinates of optimized complexes for Freon...OH Complexes. ..........10
6. Table S5: BSSE and ZPE corrected Interaction energy (ΔE, kcal mol
-1
); Bond length (Å), total van der Waal radii of complexation
atoms radii (Å), Bond angle () and coordinates of optimized complexes for Freon...Ph Complexes. ..........12
7. Table S6: BSSE and ZPE corrected Interaction energy (ΔE, kcal mol
-1
); Bond length (Å), total van der Waal radii of complexation
atoms radii (Å), Bond angle () and coordinates of optimized complexes for Freon...Ph Complexes at M06-2X-D3/6-311++G(d,p)
level. ..........16
Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
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