Experimental and density functional studies on 4-(4-cyanobenzylideneamino)antipyrine

Experimental and Computational Approaches to the Molecular Structure of 3-(2-Mercaptopyridine)phthalonitrile

“…[68][69][70][71][72] In addition, the polar properties of the title compound were calculated at the B3LYP/6-31G(d) level using Gaussian 03W program package.…”

“…[15][16][17][18][19] In this paper, we report the synthesis, characterization and crystal structure of the compound 3-(2-Mercaptopyridine)phthalonitrile as well as the theoretical studies on it by using the HF/6-31G(d) and DFT/B3LYP/6-31G(d) methods. The properties of the structural geometry, molecular electrostatic potential (MEP), thermodynamic properties and nonlinear optical properties for the title compound at the B3LYP/6-31G(d) level were studied.…”

Quantum chemical computational studies on 2-methyl-6-[2-(trifluoromethyl)phenyliminomethyl]phenol

“…The calculations of the total molecular dipole moment (l), linear polarizability (a) and first-order hyperpolarizability (b) from the Gaussian output have been explained in detail previously [61], and DFT has been extensively used as an effective method to investigate the organic NLO materials [62]. The electronic dipole moment l i ði ¼ x; y; zÞ, polarizability a ij and the first hyperpolarizability b ijk of the title compound were calculated at the B3LYP/6-31G(d) level using Gaussian 03W program package and listed in Table 4.…”

Crystal growth and characterization of organic single crystal: N-(2-hydroxybenzylidene)acetohydrazide

“…In the development of the organic second harmonic generation (SHG) device, some organic nonlinear materials have been reported, such as 3-methoxy-4-hydroxybenzaldehyde (MHBA) [7]. Some of the reported promising NLO crystals of salicylaldimine-based derivatives are N-(3-chloro)-salicylaldimine (N3CSM), N-(4-chloro)-salicylaldimine (N4CSM), 4-(4-cyanobenzylideneamino)antipyrine (CBAP), 4-nitrobenzylidene-4-chloroaniline (NBCA) and benzophenone hydrazone (BH) [8][9][10][11]. In this series, a new NLO single crystal N-(2-hydroxybenzylidene)acetohydrazide (HBAH) is found to be a promising candidate for NLO applications.…”