To rely mainly on the impact of external electric field derived from the electronic coupling charge transfer rate in the change, the new theoretical method can not merely a better understanding of chemical structure, the external electric field and optoelectronic properties of donor(D)-acceptor(A) system, but also can be used for reasonable design of D-A system of novel organic solar cells. This article selects PC70BM (phenyl-fullerenes-butyric acid methyl ester) (good solubility, high electron mobility, with common polymer material to take shape a fine phase separation) as this acceptor; low five different kinds of chain length of oligonaphthofurans molecules (active material of fluorescent probe molecule) as the donor, using density functional theory on the basis of the Marcus theory to calculate the electronic coupling, reorganization energy, gibbs free energy of reaction, rates of the charge recombination and the rates of exciton dissociation for this study.

Organoboron compounds 1-4 with an aryl ring directly bound to a (FMes)₂B group through B-C bonds in vacuum, Hexane, Toluene, THF, CH₃CN were theoretically studied using DFT with B3LYP functional and 6-31G (d) basis set, and TD-DFT with CAM-B3LYP functional and 6-31G (d) basis set. The absorption and fluorescence spectra of compounds 1-4 are determined in the same and different solvents. It is found that the electronic transition is the most efficient when compounds 1-4 are in CH₃CN, the most polar solvent. The spectral contrast of compounds 3 and 4 is studied under different conditions. The charge difference density (CDD) is determined using the data from the intramolecular charge transfer of compounds 1-4 using 3D cube with large oscillator strength.

In this study, we experimentally investigated the substituent effect on benzoic acid where the mercapto group was located in different positions, namely as 2-mercaptobenzoic acid (2-MBA), 3-mercaptobenzoic acid (3-MBA) and 4-mercaptobenzoic acid (4-MBA). The substituent effect was found to have an influence on the surface plasmon-catalysed reaction on the surface of the Ag4 atoms in the reaction of MBA with silver sol. In addition to the direct evidence from the surface-enhanced Raman scattering (SERS), the chemical enhancement mechanism for the generation of the MBA-Ag complex is presented. In contrast with the normal Raman scattering (NRS) spectra, new signals appeared in the SERS spectra of 2-MBA, 3-MBA and 4-MBA under the theoretical and experimental conditions. On investigation of the SERS spectra, the characteristic peaks of the C ≡ C bond have been demonstrated. The structural, atomic and chemical bond properties of the three types of MBAs indicate that the S atom of the mercapto group in the MBA molecules is the position site that attaches to the silver substrate through the bond of S…Ag, and under laser irradiation, “hot electrons ”  are generated between the surface of MBA and Ag4 atoms. With the effect of “hot electrons ” , the -COOH bond of the MBA molecules is broken, and then the two single carboxylate MBA molecules become dimerized thiophenol acetylene (TPA). To briefly consider the substituent effect, the SERS spectra of these three types of MBAs were specifically studied for the enhancement of the Raman signal intensity with a variational tendency evident. Therefore, the conclusion was reached that the substituent effect plays a vital role in the surface plasmon-catalysed reaction, where the changing of the surface-enhanced Raman intensity was demonstrated.

The potential energy curves (PECs) of NO (X²Π) have been studied employing a multi-reference configuration interaction method with the Davidson correction and with a series of Dunning's correlation-consistent basis sets: aug-c.c.-pvxz(x=T, Q, 5 and 6). Then computed PECs are extrapolated to the complete basis set limit. PECs are used to reduce the analytical potential energy functions (APEFs), accurate extended Hartree-Fork methods have been used to investigate electronic structure spectroscopy. Through the use of the extended Hartree-Fock approximate correlation energy method to fit APEF, we can calculate the spectroscopic parameters, consisting with the experimental and theoretical results, and we can also get the vibrational energy levels, classical turning points, centrifugal distortion constants and inertial rotation. Our calculations are sufficient to close into experimental data from other reference, so the results can supply a useful reference for future experiments.

Diphenyl disulfide (DPDS) finds a wide range of applications in organic synthesis, polymer manufacture, and other fields. The structure of the DPDS molecule makes it amenable to monitor by Raman spectroscopy. Studying the fate of DPDS in the course of chemical reactions is of great significance for delineating mechanisms. In this work, the normal Raman and surface-enhanced Raman spectroscopy (SERS) signals of DPDS in ethanol solution have been characterized. In ethanol solution, the Raman signals of DPDS are completely obscured by the solvent signal. However, after irradiation for more than 10 s, a characteristic peak of DPDS appears at ν=2544 $cm^{-1}$ (in both normal Raman and SERS), and a further peak at ν=1582 $cm^{-1}$ appears in the SERS spectrum. Hence, in situ measurement and monitoring of DPDS in ethanol solution by SERS is feasible. It would allow us to reveal the micro mechanisms of chemical reactions, determine kinetic characteristics, estimate reasonable reaction end points, improve reaction selectivity, assess the quality and yield of the product, and so on.

Potential energy curves (PECs) for the ground electronic state of NS are acquired by means of fitting the ab initio energies computed at the multi-reference configuration interaction method with the Davidson correction in combination with a series of correlation-consistent basis sets from Dunning: aug-cc-pVXZ (X = T, Q, 5 and 6). In order to obtain PECs with high accuracy, the PECs computed with aug-cc-pV(Q,5)Z basis sets are extrapolated to the complete basis set limit. Such PECs are then used to fit the analytical potential energy functions (APEFs) with the extended Hartree-Fock approximate correlation energy method. Based on the APEFs of NS(X²Π), reliable and accurate spectroscopic parameters are obtained. By solving the radial Schrödinger equation numerically, we can acquire the complete set of vibrational levels, inertial rotation constant, centrifugal distortion constants and classical turning points when J = 0. As a whole, our research data can be regarded as a reference for prospective research on the NS molecule.