A Density Functional Theory Study on Structure and Properties of Benzene and Borazine-Based Chromophores

Abstract

Density functional theory (DFT) calculations were employed to investigate the structural characteristics, electronic properties, and nonlinear optical properties of borazine-based chromophores at B3LYP/ 6-311G(d,p) level. We studied the effects of various donor and acceptor substituents (H, F, Cl, Br, Me, NH 2 , OH, COOH, CHO, CN, NO 2 ) on the stability, dipole moment, polarizability, frontier orbitals, structure, the most intense electronic transition, and hyperpolarizabilities. These calculations indicate B-isomer is more stable than N-isomer. On the other hand, the most stable isomer confirms the minimum polarizability and maximum hardness principles in the most molecules. Also, we obtained good linear relations between some of the studied properties. The predicted first hyperpolarizability also shows that the substituted molecules might have a reasonably good nonlinear optical (NLO) behavior.

Novel Carboxylic Acid Functionalized Dendronized Polymer: A Homogeneous, Reusable Metal Free Acid Catalyst for the Synthesis of Symmetric and Unsymmetric Xanthene Derivatives

“…From Table 1, the chemical hardness (η) of TMP‐PECH‐COOH is found to be 3.034 eV. The chemical potential (μ) and electrophilicity index (ω) are known as the tendency of electrons to escape from the equilibrium system and the tendency of a system to accept electrons [54] . Chemical potential and electrophilicity index of TMP‐PECH‐COOH are −4.24 eV and 2.96 eV respectively.…”

Efficient access to hexaaryl-substituted borazines in batch and continuous-flow

“…2,3 The B-N bond causes weaker cyclic π-electron delocalization in borazine 4 and stronger polarity, thus increasing the HOMO-LUMO gap, delivering unique optoelectronic properties in this class of molecules. [5][6][7][8][9] These properties make borazine and its derivatives valuable molecular frameworks that can be incorporated as dopants into organic materials to modify their electronic and optical properties. [10][11][12][13][14] In addition to hexagonal boron-nitrogen-carbon (h-BNC) and hexagonal boron-nitrogen (h-BN) sheets, the synthesis of borazine-doped organic architectures with acceptable thermal and hydrolytic stability has given rise to a new class of materials in organic electronics that is growing rapidly.…”

“…2,3 The B–N bond causes weaker cyclic π-electron delocalization in borazine 4 and stronger polarity, thus increasing the HOMO–LUMO gap, delivering unique optoelectronic properties in this class of molecules. 5–9 These properties make borazine and its derivatives valuable molecular frameworks that can be incorporated as dopants into organic materials to modify their electronic and optical properties. 10–14…”