Scheme 1. The molecular graphs of glycine (left panel) with
arrows indicating the directions of the positive electric
(+)E -field of the C1-H3 BCP bond-path and C1-H10BCP bond-path. The unlabeled green spheres indicate the bond
critical points (BCP s). The Sa and
Ra stereoisomers (right panel) are defined for alignment
of the (+)E -field along each of the C1-H3 BCP bond-path
and C1-H10 BCP bond-path respectively.
E -fields are known to alter a PES in general[40]–[46].
In extraterrestrial regions, several molecular and ionic species in
excited states generated by a strong electric field which can polarize
chirality have been observed[47]. Recently, some of the current
authors applied a directional (±)E -field on the ethene molecule
and demonstrated atomic polarization of the shifted C-C and C-H bond
critical points (BCPs )[48] . The recent Perspective by Shaiket al . considers the prospects of oriented
external-electric-fields (OEEF), and other electric-field types, as
‘smart reagents’, for the control of reactivity and structure for
chemical catalysis[49].
We will investigate the applicability of the stress tensor trajectory
Tσ(s ) formalism as a molecular similarity measure
by determination of any proportionate response to the application of anE -field to formally achiral glycine. The creation of
enantiomers using formally achiral glycine enables the use of lowerE -fields, resulting in less structural distortion, to
manipulate the S and R chirality than would be the case with chiral
compounds. We will use a wide range of E -fields from
±20x10-4 a.u. to ±200x10-4 a.u., ≈
±1.1x109 Vm-1 to 11
x109 Vm-1, which includesE -fields that are easily accessible experimentally, for example
within a Scanning Tunneling Microscope (STM).