Aromaticity, response, and nonlinear optical properties of sumanene modified with boron and nitrogen atoms

Abstract

We investigated the effects of substitution on the sumanene benzylic CH2 groups with BH and NH groups using density functional theory computations. Our study shows that various properties of sumanene could be finely tuned for the application in the areas closely related to the materials science. Structural properties are significantly altered with such modifications and other properties as well. Charge distributions were evaluated through natural population analysis (NPA), while stability of investigated structures was investigated using quantum molecular descriptors. Using molecular orbital analysis further insight into the effects of substitution was obtained. Potential of sumanene as a candidate for application in the field of organic electronics is assessed through calculations of exciton binding energy. Non-linear optical properties of investigated structures were investigated using the first hyperpolarizability tensor. Special attention was paid to the aromaticity of sumanene. This property was evaluated employing NICS parameter while for detailed study of obtained results we used NBO and NBOdel analysis.

Density Functional Theory Investigation of Nonlinear Optical Properties of T-Graphene Quantum Dots

“…Now after analyzing the values of static ⟨β⟩ of these systems, one may observe that, apart from the systems with zero dipole moment, some other systems also show nearly zero first-order hyperpolarizability. Noticeable ⟨β⟩ values are found for QD-4, QD-7, QD-8, QD-9, and QD-10, which lies in the range 6–780 au, and is quite high compared to previously reported graphene QDs (1–200 au), graphdiyne (0.13 au), , and sumanene (135.43 au), along with its BH/NH analogues (59–744 au). Urea is generally recommended as a reference organic molecule for better comparison of NLO properties and the experimentally measured value of ⟨β⟩ is 0.33 × 10 –30 esu (38.20 au) .…”

The structural and photophysical properties of multibranched derivatives with curved conjugated aromatic cores

“…The electronic density distribution of the corresponding orbitals is given in Figure S1. Appropriate choices of the length, composition of branches and introduction of doping atoms in the central core to change its oxidation/reduction ability allow us to design molecules with optimal trade-off between hyperpolarizability and optical transparency [61][62][63][64][65][66] . Apparently, the ground state On the microscopic level, the center conjugated framework of the present systems ensures that the molecular structure has good thermal stability.…”

Influence of sumanene modifications with boron and nitrogen atoms to its hydrogen adsorption properties

“…Information on the dipole moments of the investigated derivatives were taken from our previous studies. 24,29 Both the parallel and normal initial orientations of H 2 molecules were tried.…”

“…In addition, we focused on these derivatives in two recent publications, wherein we investigated them in detail. 24,29 The impetus to conduct study on the adsorption properties of the aforementioned derivatives is due to the fact that they possess significant charge separation, which is a prerequisite for positive adsorption properties towards hydrogen. Moreover, it is well known that B and N are common dopants for carbonaceous materials.…”