So, the influence of different factors such as the topology and conformation of the bridging ligand or the electronic configuration and magnetic anisotropy of the metal ion have been investigated in a systematic way.
Electronic configuration- (1s2) (2p3, 2p3).
Theoretical (DFT calculations) and experimental studies were carried out to obtain information on conformation, electronic structure, electron distribution, dipolar moment, and molecular nonlinearity response of the push-pull bithiophene derivatives.
The conformation and electronic structure of hydrogen-treated graphenes are investigated using the density-functional theory (DFT) method.
Specifically, in this study, which was motivated by experimental observations of electrochemically synthesized copolymers, the conformation and electronic properties of co-oligomers formed by two, three and four units have been examined in both neutral and radical cation states.
However, this drawback would not destroy the main trends referring to conformation and electronic behaviour of polysilylene and addition of solvent force field terms to calculations can neither significantly improve our virtual experiment nor clarify the role of phenyl phenyl group interaction.
A molecular modeling analysis, performed to compare the conformation and electronic properties of compounds A and D, offers a rational explanation for the gain of chemical stability of the indolocarbazole derivative D. The data provide important information for the rational design of antitumor indolocarbazole derivatives.
OMPSi10 served as model systems for the DFT study of overall backbone conformation with conformational defect (a kink), its influence on electronic properties and an investigation of the kink stability provided by π π stacking interactions.
The backbone conformations and electronic structures as well as the theoretically optimal structures of both copolymers were calculated.
The solubilizing substituents of the BDT units altered the solubility, conformations, and electronic properties of the synthesized conjugated polymers, allowing tuning of the photovoltaic properties when blended with fullerenes.
