Alireza Azizi

QTAIM and Stress Tensor Characterization of Intramolecular Interactions Along Dynamics Trajectories of a Light-Driven Rotary Molecular Motor

A quantum theory of atoms in molecules (QTAIM) and stress tensor analysis was applied to analyze intramolecular interactions influencing the photoisomerization dynamics of a light-driven rotary molecular motor. For selected nonadiabatic molecular dynamics trajectories characterized by markedly different S1 state lifetimes, the electron densities were obtained using the ensemble density functional theory method. The analysis revealed that torsional motion of the molecular motor blades from the Franck-Condon point to the S1 energy minimum and the S1/S0 conical intersection is controlled by two factors: greater numbers of intramolecular bonds before the hop-time and unusually strongly coupled bonds between the atoms of the rotor and the stator blades. This results in the effective stalling of the progress along the torsional path for an extended period of time. This finding suggests a possibility of chemical tuning of the speed of photoisomerization of molecular motors and related molecular switches by reshaping their molecular backbones to decrease or increase the degree of coupling and numbers of intramolecular bond critical points as revealed by the QTAIM/stress tensor analysis of the electron density. Additionally, the stress tensor scalar and vector analysis was found to provide new methods to follow the trajectories, and from this, new insight was gained into the behavior of the S1 state in the vicinity of the conical intersection.

A vector-based representation of the chemical bond for the normal modes of benzene: HUANG et al.

We introduce a vector-based interpretation of the chemical bond within the quantum theory of atoms in molecules (QTAIM), the bond-path framework set

A stress tensor eigenvector projection space for the (H2O)5 potential energy surface

\mathbb{B} = \{p, q, r\}

The normal modes of vibration of benzene from the trajectories of stress tensor eigenvector projection space

, to follow variations in the 3-D morphology of all bonds for the four infra-red (IR) active normal modes of benzene. The bond-path framework set comprises three unique paths

Insights into the all-metal [Sb3Au3Sb3]3− sandwich complex from a QTAIM and stress tensor analysis

p

Fatigue and photochromism S 1 excited state reactivity of diarylethenes from QTAIM and the stress tensor

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The role of weak interactions in characterizing peptide folding preferences using a QTAIM interpretation of the Ramachandran plot (ϕ-ψ)

q

Isomerization of the RPSB chromophore in the gas phase along the torsional pathways using QTAIM

and

A Vector-Based Representation of the Chemical Bond for the Normal Modes of Benzene

r

Predicting Competitive and Non-Competitive Torquoselectivity in Ring-Opening Reactions using QTAIM and the Stress Tensor.

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