Quantum Chemical Exploration of A-π₁-D₁-π₂-D₂-Type Compounds for the Exploration of Chemical Reactivity, Optoelectronic, and Third-order Nonlinear Optical Properties.

ABSTRACT: Organic compounds exhibit significant nonlinear optical (NLO) properties and can be utilized in various areas like optical parameters, fiber optics, and optical communication. Herein, a series of chromophores (DBTD1-DBTD6) with an A-π₁-D₁-π₂-D₂ framework was derived from a prepared compound (DBTR) by varying the structure of π-spacer and terminal acceptor. The DBTR and its investigated compounds were optimized at the M06/6-311G(d,p) level of theory. Frontier molecular orbitals (FMOs), nonlinear optical (NLO) properties, global reactivity parameters (GRPs), natural bonding orbital (NBO), transition density matrix (TDM), molecular electrostatic potential (MEP), and natural population analysis (NPA) were accomplished at the abov

SUBMITTER: Mustafa G 

PROVIDER: S-EPMC10308399 | biostudies-literature | 2023 Jun

REPOSITORIES: biostudies-literature