Computational study of linear and nonlinear optical properties of substituted thiophene imino dyes using long-range corrected hybrid DFT methods

Synthesis, nonlinear optical analysis and DFT studies of D–π–D and A–π–A configured Schiff bases derived from bis-phenylenediamine

“…The FMO inspection was executed by using the same level of DFT and the energy difference between its orbitals was utilized to compute the global reactivity indices. The dipole moment ( μ ), 29 average linear polarizability 〈 α 〉, first hyperpolarizability ( β tot ), and second hyperpolarizability γ tot amplitudes were calculated by applying the given formulas 27 (eqn (1)–(4)). μ = ( μ x 2 + μ y 2 + μ z 2 ) 1/2 〈 α 〉 = ( a xx + a yy + a zz )/3 β tot = ( β x 2 + β y 2 + β z 2 ) 1/2 where β x = β xxx + β xyy + β xzz , β y = β yxx + β yyy + β yzz and β z = β zxx + β zyy + β zzz .where .…”

First theoretical probe for efficient enhancement of optical nonlinearity via structural modifications into phenylene based D–π–A configured molecules

“…59 The ionization potential (IP = − E HOMO ) and electron affinity (EA = − E LUMO ) are computed by using the given formulae. 60,61 The chemical hardness [ η = (IP − EA)/2], 40 electronegativity [ X = (IP + EA)/2] 62 and chemical potential [ μ = ( E HOMO + E LUMO )/2] are calculated by the help of Koopman's theorem. 60 The global softness ( σ = 1/2 η ) is calculated with the help of given formula.…”

“…The transition density matrix (TDM) analysis was computed to investigate charge dissociation patterns in enlisted compounds. The dipole moment ( μ ), 40 average linear polarizability 〈 α 〉, 41 first hyperpolarizability ( β tot ), 42 and second hyperpolarizability ( γ tot ) 43 values were calculated by using eqn (S1)–(S4). †…”

Theoretical designing of non-fullerene derived organic heterocyclic compounds with enhanced nonlinear optical amplitude: a DFT based prediction

“…The dipole moment ( u ) is an important factor to estimate polarizability of organic chromophores 73 . It is the product of charge magnitudes and distance between them.…”