Based on simulations using chemistry software, during cooling there was a decrease of kinetic energy visualized with molecular geometry
changes, as shown in Figure 9.
Based on the calculated molecular geometry
, a more distinctly molecular planar can be observed for DPI-T, which may naturally increase the effective conjugation and strengthen the charge transfer from the donor to the acceptor causing a broadening absorption spectrum compared to BPI-P and BPI-T.
The results (Table-2) indicate that E of DNPP is the largest among the three compounds, thus DNPP is the most stable compound among the three which is in accordance with the total energy result (the total energy of DNPP among the three compounds is the lowest), after DNPP is CNPP, then MNPP is the last in the list, which is consistent with the above molecular geometry
The difference between a toxic compound and a harmless compound can be determined simply by molecular geometry
and interactions with the reference organism.
The modeling of the properties of two-rotor molecules, an important first step to allow the reduction of the problem of a molecular geometry
to a system of linear differential equations, can be accomplished to great accuracy by the computation of torsional potentials.
A chapter on molecular geometry
then compares VSEPR and ligand close-packing models.
But Hapeman's group found the molecular geometry
of beta-endosulfan could easily change into the molecular geometry
of alpha-endosulfan--a process called "isomerization"--which explains why beta-endosulfan was detected much less frequently during atmospheric sampling.