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The use of computational methods that allow us to perform characterization on new compounds is not a novelty; nevertheless, the degree of complexity of the structures makes their study more challenging since new techniques and methods are required to adjust to the new structural model. The case of nuclear magnetic resonance characterization of boronate esters is fascinating because of its widespread use in materials science. In this paper, we use density functional theory to characterize the structure of the compound 1-[5-(4,5-Dimethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]ethanonea by means of nuclear magnetic resonance. We studied the compound in its solid form with the PBE–GGA and PBEsol–GGA functionals, with a set of plane wave functions and an augmented wave projector, which included gauge in CASTEP and its molecular structure with the B3LYP functional using the package Gaussian 09. In addition, we performed the optimization and calculation of the chemical shifts and isotropic nuclear magnetic resonance shielding of 1H, 13C, and 11B. Finally, we analyzed and compared the theoretical results with experimental diffractometric data observing a good approximation.

In this article, we investigate some properties of strongly δθ-I-continuous functions and other types of related functions. Specially, we characterize strongly δθ-I-continuous, we investigate their relationship with other types of functions, and we study the behavior of certain topological notions under the action of these functions.

This study aims to analyze the effects of allergen immunotherapy, used to treat allergic symptoms such as pollen allergy. Mathematical models are used as a methodological approach to simulate from a system of impulsive differential equations the dynamics of the model. Immunotherapy is based of supplying small amounts of pollen to the patient, which leads to minimizing severe allergic symptoms when patients are subsequently exposed to higher amounts of pollen in the environment. Lymphocyte concentrations are considered state variables, allowing the behavior and efficacy of allergen immunotherapy to be identified. The manuscript proposes a method that allows to model mixed systems. Phenomena that present continuous times in some instants and discrete times in others, these are phenomena that are frequently found in the field of physics. Allergen immunotherapy is most effective when a treatment is created with pollen dose increments in a linear form.