(a) (b)
Figure 1 . The Tσ(s ) of the CW (-180.0°
≤θ ≤0.0°) and CCW (0° ≤θ ≤180.0°) rotations of the torsional C1-N7BCP and C1-C2 BCP of glycine with the CW directions of
torsion indicated, are presented in sub-figures (a) and(b) respectively. The Tσ(s ) axes possess
mappings e1σ.dr → bond-twist,e2σ.dr → bond-flexing,e3σ.dr → bond-anharmonicity, wheredr is a finite BCP shift vector, see theTheoretical Background and Computational Details section andTable 1 . Molecular graphs are inset in their respective
sub-panels: unlabeled green spheres represent bond critical points
(BCP s).
In our previous work[30] we established the stress tensor trajectory
Tσ(s ) classifications of S and R based on the CCW
vs. CW torsions for the e1σ.drcomponents of Tσ(s ) for lactic acid and alanine
where distinct helical shaped Tσ(s ) are present.
The chirality Cσ is defined in terms of the most
preferred component, e1σ.dr →bond-twist. Values of the chirality Cσ > 0
for the CCW > CW torsion demonstrate a preference forSσ compared to Rσ , see
the Theoretical Background and Computational Details section.
The Tσ(s ) for the entries of Tables 1-3as well as those of the C1-H3/C1-H10 BCP s are provided in theSupplementary Materials S3-S5 . The corresponding
Tσ(s ) for connectivity n = 4, number of
distinct chemical groups m = 3, i.e. formally achiral glycine,
possesses loop-like topologies but lacks the distinct helical forms of
the chiral molecules lactic acid and alanine, which have n = 4
and m = 4.
Table 1(a). The maximum stress tensor projections{ bond-twist max, bond-flexingmax, bond-anharmonicitymax}, for the S
and R stereoisomers for the torsional C1-C2 BCP of chiral lactic
acid and alanine are presented; all entries have been multiplied by
103, also see the caption of Table 1(a). The
connectivity n of the fixed reference C1 atom is indicated.
{ bond-twistmax,
bond-flexingmax, bond-anharmonicitymax}
Sa Ra