************第７１回尾張コンプレックスセミナー*************

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

題目：光駆動回転分子モーターの動力学的トラジェクトリに沿った
      分子内相互作用のQTAIMとストレステンソル解析


Speaker：Prof. Samantha Jenkins
発表者：サマンサ ジェンキンス 教授

Affiliation：Human Normal University
所属：湖南師範大學

Date：Wed. Feb. 22nd, 3:30 pm (Almost one hour)
日時：２月２２日（水）午後３時３０分〜（約１時間）

Place：Lecture Room 2 (1F) 
       Graduate School of Information Science
場所：情報科学研究科 1階 第2講義室

Abstract：
A QTAIM and stress tensor analysis was applied to analyze 
intramolecular interactions influencing the 
photoisomerization dynamics of a light-driven rotary 
molecular motor. For selected non-adiabatic 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 the presence of unusually strongly coupled 
intramolecular bond critical points and bond-paths 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.

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