Theoretical Investigation of the Infrared Spectrum of 5-Bromo-2,4-pentadiynenitrile from a CCSD(T)/B3LYP Anharmonic Potential.

On the grounds of a hybrid CCSD(T)/B3LYP/aug-cc-pVTZ anharmonic potential and the use of a variational and variational-perturbational methods, the IR spectra of 5-bromo-2,4-pentadiynenitrile (BrC N) is revisited in the mid-infrared region up to 4500 cm . A position and intensity analysis of our theoretical results allow us to assign the fundamental bands together with their combinations and overtones, in the aforementioned range of frequencies. The main objective of this work is to give an "a priori" complete IR spectrum of BrC N, which can be used as a guide for the low-intensity bands in areas not completely studied so far.

Establishing the pivotal role of local aromaticity in the electronic properties of boron-nitride graphene lateral hybrids.

Within an attempt to unravel the conundrum of irregular bandgap variations in hybrids of white-graphene (hBN) and graphene (G) observed in both experiment and theory, strong proofs about the decisive role of aromaticity in their electronic properties are brought to light. Sound numerical experiments conducted on zero-, one- and two-dimensional hBNG hybrids demonstrate that upon structural and/or electronic perturbation caused by foreign doping agents, the uniformity in local cyclic electron delocalization of ideal graphene restructures locally creating carbon hexagons of contrasting cyclic electron delocalization (c.c.

Ab Initio Modeling of the IR Spectra of Dicyanoacetylene in the Region 100-4800 cm(-1).

On the grounds of a hybrid CCSD(T)/B3LYP/aug-cc-pVTZ anharmonic potential and the use of a variational-perturbational method, the IR spectrum of dicyanoacetylene is revisited in the region 100-4800 cm(-1), comparing our results with previous experimental data. A position and intensity analysis of our theoretical results allows us to assign fundamentals, combinations, and overtone bands in the aforementioned range of frequencies. Moreover, the outcomes show a good agreement with the most reliable experimental values and predict several unobserved or unassigned overtones and combinations in the mid-infrared region.

A Computational Study of the Interaction and Polarization Effects of Complexes Involving Molecular Graphene and C60 or a Nucleobases.

A systematic analysis of the molecular structure, energetics, electronic (hyper)polarizabilities and their interaction-induced counterparts of C60 with a series of molecular graphene (MG) models, CmHn, where m = 24, 84, 114, 222, 366, 546 and n = 12, 24, 30, 42, 54, 66, was performed. All the reported data were computed by employing density functional theory and a series of basis sets. The main goal of the study is to investigate how alteration of the size of the MG model affects the strength of the interaction, charge rearrangement, and polarization and interaction-induced polarization of the complex, C60-MG.

Hirshfeld-based intrinsic polarizability density representations as a tool to analyze molecular polarizability.

In this work, a general scheme to visualize polarizability density distributions is proposed and implemented in a Hirshfeld-based partitioning scheme. This allows us to obtain easy-to-interpret pictorial representations of both total and intrinsic polarizabilities where each point of the density is formed by the contribution of any atom or group of atoms in the molecule. In addition, the procedure used here permits the possibility of removing the size dependence of the electric-dipole polarizability.