[Sb₃Au₃Sb₃]^3- Intramolecular Interaction Dynamics Trajectories And All-Metal [Sb3Au3Sb3]3- Sandwich Complex From QTAIM And The Stress Tensor

In this thesis,introduce the[Sb3Au3Sb3]3-sandwich complex and light driven rotary molecular motor.And using the "Quantum Theory of Atoms in Molecules"(QTAIM)and the stress tensor to analyze their character of BCPs.These data are performed with Gaussian 09 package and the topological analysis for total electronic charge density distribution p(r)of molecules is carried out with AIMALL.The main contents contain five relatively independent chapters,the more details can be seen as following:In the chapter 1,the basic contents of QTAIM and stress tensor have been described,which can pave the way of our next study.In the chapter 2,using QTAIM and stress tensor to investigate the[Sb3Au3Sb3]3-sandwich complex is consistent with a previous investigation reveals all the bond critical points(BCPs)to be closed-shell BCPs with a degree of covalent character.All of the Sb--Au BCPs and Sb--Sb BCPs are found to possess metallicity.From the stress tensor analysis a topological instability in the Sb--Au BCPs and Sb--Sb BCPs is revealed highlighting the need for an improved charge density.The topological instability is removed by using the SR-ZORA method to describe relativistic effects.In the chapter 3 and the chapter 4,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 is controlled by the presence of unusually strongly coupled intramolecular bond critical points.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.In the chapter 5,based on the present results,as well as previous reported references and further work are described.