Synthesis and Performances of Hydrocinnamic Acid Derivatives Containing Alkyl Dihydrazide

In this work, four hydrocinnamic acid derivatives including N, N’-succinic bis(hydrocinnamic acid) dihydrazide (HASUD), N, N’-adipic bis(hydrocinnamic acid) dihydrazide (HAADD), N, N’-sebacic bis(hydrocinnamic acid) dihydrazide (HASED) and N, N’-dodecanedioic bis(hydrocinnamic acid) dihydrazide (HADOD) were synthesized via two liquid reactions. And then fourier transform infrared spectrometer and 1H nuclear magnetic resonance were used to characterize molecular structures of four hydrocinnamic acid derivatives. Additionally, the orthogonal experiment obtained the optimum synthesis process of four hydrocinnamic acid derivatives, and the maximum yield of HASUD, HAADD, HASED and HADOD were 33.3%, 43.2%, 43.5% and 51.9%, respectively. DMol3 was used to optimize geometric structure and obtain frontier orbital energy. Finally, hydrocinnamic acid derivatives and poly(L-lactide) (PLLA) were blended using the torque rheometer to investigate these role in PLLA resin. The resultant from the melt-crystallization process showed that hydrocinnamic acid derivatives as heterogeneous nucleating agents could significantly enhance PLLA’s crystallization.

Diboron- and Diaza-Doped Anthracenes and Phenanthrenes: Their Electronic Structures for Being Singlet Fission Chromophores

<p>We used quantum chemistry methods at the levels of mixed-reference spin-flipping time-dependent density functional theory and multireference perturbation theory to study diboron- and diaza-doped anthracenes and phenanthrenes. This class of structures recently surged as potential singlet fission chromophores. We studied electronic structures of their excited states and clarify the reasons why they satisfy or fail to satisfy the energy criteria for singlet fission chromophores. Many studied structures have their S₁ states not dominated by HOMO->LUMO excitation, so that they cannot be described using the conventional two sites model. This is attributed to frontier orbital energy shifts induced by the doping and different charge transfer energies in different one-electron singlet excitations, or in other words different polarizations of hole and/or particle orbitals in their S₁ and T₁ states. There is a mirror relation between the orbital energy shifts induced by diboron- and diaza-dopings, which, together with alternant hydrocarbon pairings of occupied and unoccupied orbitals, leads to more mirror relations between the excited states' electronic structures of the two types of doped structures. </p>

Diboron- and Diaza-Doped Anthracenes and Phenanthrenes: Their Electronic Structures for Being Singlet Fission Chromophores

<p>We used quantum chemistry methods at the levels of mixed-reference spin-flipping time-dependent density functional theory and multireference perturbation theory to study diboron- and diaza-doped anthracenes and phenanthrenes. This class of structures recently surged as potential singlet fission chromophores. We studied electronic structures of their excited states and clarify the reasons why they satisfy or fail to satisfy the energy criteria for singlet fission chromophores. Many studied structures have their S₁ states not dominated by HOMO->LUMO excitation, so that they cannot be described using the conventional two sites model. This is attributed to frontier orbital energy shifts induced by the doping and different charge transfer energies in different one-electron singlet excitations, or in other words different polarizations of hole and/or particle orbitals in their S₁ and T₁ states. There is a mirror relation between the orbital energy shifts induced by diboron- and diaza-dopings, which, together with alternant hydrocarbon pairings of occupied and unoccupied orbitals, leads to more mirror relations between the excited states' electronic structures of the two types of doped structures. </p>

A–D–A-type S,N-heteropentacene-based hole transport materials for dopant-free perovskite solar cells

Heteropentacene-based A–D–A type hole transport materials with suitable frontier orbital energy levels were synthesized and used in perovskite solar cells showing power conversion efficiencies up to 11.4%.