S1
Electronic Supplementary Information (ESI) for the manuscript:
Exploring short intramolecular interactions in alkylaromatic substrates
Alberto Baggioli, Carlo A. Cavallotti, Antonino Famulari
Dipartimento di Chimica, Materiali e Ingegneria Chimica “G. Natta”, Politecnico di Milano, via Mancinelli 7, I-20131 Milano, Italy.
Content:
Figure S1. Potential energy curves relative to the torsion of the first four
dihedral angles (α, β, γ, and δ) of the side chain of compound 1 S2
Table S1. {α, β, γ, δ, ε} configuration of all 15 minima of compounds 1 S3
Figure S2. Potential energy surface associated with the deformation of α
and β angles in conformer 1b S4
Figure S3. Values of ρ(smin) and smin obtained from NCI analysis on
distorted arrangements of conformer 1b as a function of {Δα,Δβ}. S5
Complete basis set extrapolation tests on compounds 22 and 23
Table S2 S7
Geometry optimization tests on compounds 1, 19 and 22
Tables S3 through S8 S8
Cartesian coordinates for the 15 minima discussed for compound 1 S10
Cartesian coordinates for all conformational isomers of compounds 2-23 S14
Representation of the s vs. sign(2)ρ NCI plots for selected isomers of
compounds 2-23 S30
NCI analysis results obtained for selected isomers of compounds 1-23. S37
Complete citation for References 59 and 64. S43
Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
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