Rational design of the nonlinear optical materials dinaphtho[2,3- b :2′,3′- d ]thiophene-5,7,12,13-tetraone (DNTTRA) and its phenyldiazenyl derivatives using first-principles calculations

摘要: Using density functional theory (DFT) at the M06-2X level with 6-311++g(d,p) basis set, structure, frontier orbitals, and second-order nonlinear optical (NLO) properties of dinaphtho[2,3-b:2′,3′-d]thiophene-5,7,12,13-tetraone (DNTTRA) 18 its phenyldiazenyl derivatives are calculated. The electronic absorption spectra calculated by time-dependent (TD-DFT) using TD-M06-2X method. results show that strongest peak 19 molecules lies in range 258.8–416.1 nm. When 2, 10 sites DNTTRA molecule substituted groups, maximum is red-shifted significantly compared substitutions 3, 9 sites. In addition, NLO (β0, βµ) increased 22 2 times more positions, indicating substitution groups superior to for molecule. Moreover, strong electron-donor [such as –NHCH3 or –N(CH3)2] opposite end rings found be beneficial improve system, resulting materials excellent performance.