Vibrational frequency analysis, FT-IR, FT-Raman, ab initio, HF and DFT studies, NBO, HOMO–LUMO and electronic structure calculations on pycolinaldehyde oxime

Synthesis, characterization, crystal structure and predicting the second-order optical nonlinearity of a new dicobalt(III) complex with Schiff base ligand

“…It has been found that the NLO property of Schiff base compounds can enhance by their complexation with metal ions. Hence, the Schiff base complexes are widely investigated structurally and electronically to improve the performance of second-order NLO property in these kinds of materials [27][28][29]. The quantum calculations, in particular density functional theory (DFT), are widely used not only to achieve a quantitative description of different chemical and physical features in coordination chemistry but also to predict new physical and chemical features [30][31][32].…”

Synthesis, crystal structure, biological activity and theoretical calculations of novel isoxazole derivatives

“…DFT method is the common used method in many reported references due to its great accuracy and efficiency [4][5][6][7][8]. Moreover, it is known that the DFT method adequately takes into account electron correlation contributions, which are especially in systems containing extensive electron conjugation and/or electron lone pairs [9].…”

Estudio computacional conformacional, espectroscópico, ONL, HOMO–LUMO y reactividad de 1,3,5-trifenilpirazol

“…Los orbitales de frontera, HOMO y LUMO, según la teoría de Fukui, determinan la reactividad de una molécula frente a otra especie [13]. Los orbitales HOMO-1 y LUMO+1 se denominan donante y aceptor, son niveles de energía que se encuentran por debajo y por encima de los niveles principales, respectivamente [14]. La polarización molecular obtenida por la perturbación de un campo electromagnético (F) se expresa como una serie de Taylor en potencias de F. Cada uno de los coeficientes de la serie representa una respuesta particular del sistema.…”