Characterization of Chemical Reactions

Photoresponse of Carbon Nanofiber-Based Photodetector and Its Enhancement on CuNi Nanoparticle Adsorption

“…The blue shifts observed in Figure d thus are suggestive of the occurrence of charge transfer from the CN NPs to the CNFs, in perfect agreement with the inference derived from the XPS results. The direction of this charge transfer is in consonance with the principle based on electronegativities of the atomic species in contact in the following manner: A relatively more electronegative atom or functional group has a tendency to attract electrons toward itself . The electronegativity of either of the adsorbate atoms Cu and Ni here is ∼1.90, while it is 2.55 for C atoms .…”

“…The direction of this charge transfer is in consonance with the principle based on electronegativities of the atomic species in contact in the following manner: A relatively more electronegative atom or functional group has a tendency to attract electrons toward itself. 47 The electronegativity of either of the adsorbate atoms Cu and Ni here is ∼1.90, while it is 2.55 for C atoms. 48 Based on this simple principle, the CNFs would have the tendency to pull electrons from the CN NPs, which will lead to a (negative) charge transfer from the CN NPs to the CNFs.…”

Curious Case of Cobaltocenium Carbaldehyde

“…To gain some insights on the degree of electrophilic activation of the formyl carbon by the adjacent cationic cobaltocenium moiety, the group electronegativity (gEN) of the cobaltoceniumyl substituent (Cc + = [C 10 H 9 Co] + ) was calculated by density functional theory and compared to those of other electron-withdrawing substituents (Table ). The second column lists gEN values according to ref , while columns 3 and 4 denote gEN according to Allen’s electronegativity scale based on bond polarity indices when calculated with DFT (ωB97XD3­(BJ)/def2-TZVP, column 3) and Hartree-Fock (UHF/6-31G*, column 4) .…”

Relación cuantitativa estructura actividad del factor de bioconcentración de los bifenilos policlorados en especies de peces utilizando métodos basados en aprendizaje de máquina

“…La masa (m) y el volumen de Van der Waals (v) son propiedades estructurales que indican las dimensiones de la molécula [42]. La electronegatividad (e) describe la atendencia de un átomo para atraer electrones hacia sí mismo [45]. El índice de refracción (r) y la polarizabilidad (p) están relacionados con la habilidad de distorsión de la nube electrónica de una especie [42,46] Por un lado, c, e, m , y v juegan un papel importante en la construcción de M_4_LR.…”