The
perception of 3D features from 2D representations depend on
their number of salient features, recognizable canonical axes, and
orientations. Informed by form-perception literature, we proposed
a hexagonal prism as an external reference frame to identify positions
of elements in relation to each other and the observer when studying
Diels–Alder and other cycloaddition reactions. The hexagonal
prism reference model (HPRM) provides three-dimensional features to
cycloaddition transition states and an external reference to facilitate
analysis of their stereochemical characteristics. A study to characterize
the visual-spatial skills (VSS) and spatial challenges associated
with extracting spatial information, representing spatial relations,
and predicting stereochemical outcomes was completed with six graduate
and six undergraduate students. Our findings show that different VSS
predominate when solving different spatial tasks and that the patterns
of VSS utilized by both graduate and undergraduates groups can be
used to provide a more in-depth subcategorization of spatial strategies.
The HPRM not only provides a resource for students to practice VSS
and learn cycloaddition stereoselectivity, but also for instructors
to promote effective strategies to predict stereochemistry. Since
this study did not identify any nonspatial strategy, the HPRM proved
to be effective in promoting students’ visuospatial thinking
to solve spatial tasks.
Gaussian-2-Blender is an open-source
application programming interface
(API) written in Python that allows for the conversion of Gaussian
input files to 3D objects of different formats. This new tool was
developed in response to the shortcomings of available programs to
import Gaussian calculations into augmented reality (AR) or virtual
reality (VR) applications, which are currently rising in numbers.
Gaussian-2-Blender’s distinguishing features include (1) molecule
renderings with proportional, scaled, and accurate atomic and ionic
sizes, (2) rendering transient, hydrogen, and delocalized bonds, (3)
batch conversion of multiple files, and (4) retention of Gaussian
input numerical labels. These features are either not supported or
difficult to achieve in other programs. The following report describes
the key features of the tool and provides a comparison between this
new tool and available programs.
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