Abstract:
:The influences of the conjugation effect on the charge transfer and nonlinear optical (NLO) properties of polycyclic aromatic hydrocarbons (PAHs) are comprehensively investigated at the microscopic molecular level. We found that the conjugation effect of π bridge is negatively correlated with molecular planarity, excitation energy, two-photon absorption (TPA) cross-section, and the second hyperpolarizability. For the first time, the charge transfer matrix (CTM) is applied to the molecular two-photon transition process. Combining the charge difference density (CDD) diagram with CTM heat map to visually quantitative investigate the characteristics of excited states, the charge transfer path and transfer amount between atoms. During the two-photon transition of all molecules, the electronic excited state is locally excited. Compared with the first process, the range of intramolecular charge transfer in the second process of the two-photon transition is expanded. Comprehensive results prove that the π bridge with large conjugation effect distorts the molecular structure, which is not conducive to the intramolecular charge transfer. Therefore, the molecule DBP-1 with a carbon-carbon double bond as the π bridge has the largest transition dipole moments, TPA cross-section, and second static hyperpolarizability. Our research method can provide effective guidance for the design and optimization of nonlinear organic conjugated molecular materials.
journal_name
Spectrochim Acta A Mol Biomol Spectroscauthors
Yang L,Song Y,Fan G,Zhang X,Wang Ydoi
10.1016/j.saa.2021.119830keywords:
["CDD","CTM","DFT","TPA cross-section","The second hyperpolarizability"]subject
Has Abstractpub_date
2021-10-05 00:00:00pages
119830eissn
1386-1425issn
1873-3557pii
S1386-1425(21)00406-6journal_volume
259pub_type
杂志文章相关文献
文献大全abstract::Recently, Krishnamoorthy and coworkers reported a new type of proton transfer, which was labeled as 'proton transfer triggered proton transfer', in 3,5-bis(2-hydroxypheny)-1H-1,2,4-triazole (bis-HPTA). In this work, the excited-state double proton transfer (ESDPT) mechanism and multiple fluorescent characteristics of ...
journal_title:Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
pub_type: 杂志文章
doi:10.1016/j.saa.2021.119854
更新日期:2021-04-20 00:00:00
abstract::Inexperiment, Song et al. have successfully synthesizedtwo novel molecules BtyC-1 and BtyC-2 and observedasingle and dual fluorescence peaks in these two molecules respectively. (Song et al. Tetrahedron Lett. 2019, 60, 1696-1701) However, they still lack a detailed and reasonable theoretical explanation. Then we wonde...
journal_title:Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
pub_type: 杂志文章
doi:10.1016/j.saa.2021.119810
更新日期:2021-04-27 00:00:00
abstract::When our liver does not work well, it can induce damage to other organs causing their dysfunction. With this background, we aim to study the effect of liver fibrosis on other organs such as heart, lungs, kidney and spleen by assessing the variations in the inherent emission property of the tissue, using fluorescence s...
journal_title:Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
pub_type: 杂志文章
doi:10.1016/j.saa.2021.119741
更新日期:2021-08-05 00:00:00
abstract::A new fluorescence probe L, which featured with a large Stokes shift (216 nm), was designed for sensitive detection of cysteine (Cys) and a potential sensing mechanism derived from excited state intramolecular proton transfer (ESIPT) was proposed. More importantly, probe L exhibits higher selective to Cys than other a...
journal_title:Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
pub_type: 杂志文章
doi:10.1016/j.saa.2021.119775
更新日期:2021-08-05 00:00:00
abstract::Hydrogen sulfide (H2S) played crucial roles in biological processes and daily life, and the abnormal level of H2S was associated with many physiological processes. In this paper, we designed and developed a dicyanomethylene-4H-chromene (DCM)-based near-infrared (NIR) fluorescent probe DCM-NO guided by theoretical calc...
journal_title:Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
pub_type: 杂志文章
doi:10.1016/j.saa.2021.119764
更新日期:2021-08-05 00:00:00
abstract::Binding interaction between black phosphorus quantum dots (BPQDs) and trypsin was researched deeply to illustrate the variations on conformation and activity of trypsin affected by BPQDs via multi-spectroscopy and molecular modeling. Experimental results implied that inherent fluorescence of trypsin was quenched by BP...
journal_title:Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
pub_type: 杂志文章
doi:10.1016/j.saa.2021.119746
更新日期:2021-07-15 00:00:00
abstract::The silver nanoparticles have been frequently used in SERS detection, for their unique optical properties and sensitive surface Raman enhancement properties. However, as the preparation of silver nanoparticles will use polyvinylpyrrolidone (PVP) to achieve the effect of reducing agent and surfactant, the surface of th...
journal_title:Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
pub_type: 杂志文章
doi:10.1016/j.saa.2021.119717
更新日期:2021-07-05 00:00:00
abstract::Physiologically, Fe(III) and Fe(II) is the most important redox pairs in a variety of biological and environmental procedures with its capability of transition. The detection of physiological iron, especially Fe(II), has become the recent research focus of investigations on revealing the mechanism of iron-related meta...
journal_title:Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
pub_type: 杂志文章
doi:10.1016/j.saa.2021.119729
更新日期:2021-07-05 00:00:00
abstract::There have been many reports of adulterated Chinese patent medicine with synthetic prescription that are claimed to be "pure natural". The present work investigates the feasibility of combining attenuated total reflectance-Mid-infrared (ATR-MIR) spectroscopy and several interval-based PLS algorithms for detecting the ...
journal_title:Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
pub_type: 杂志文章
doi:10.1016/j.saa.2021.119723
更新日期:2021-07-05 00:00:00
abstract::Pharmaceutical products serve as the cornerstone of our healthcare system. Product quality is of paramount importance to safety and efficacy of the patients. The success of pharmaceuticals has led to attempts by dubious manufacturers to gain via counterfeiting of the products, while risking the lives of the billions o...
journal_title:Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
pub_type: 杂志文章
doi:10.1016/j.saa.2021.119710
更新日期:2021-07-05 00:00:00
abstract::Combining plasmonic and photonic elements, optoplasmonic hybrid structure exhibits excellent optical properties beyond conventional plasmonic or photonic structures. In this work, the optoplasmonic film consists of SiO2 microsphere and Au film without any nanostructures is investigated. With the help of a microsphere,...
journal_title:Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
pub_type: 杂志文章
doi:10.1016/j.saa.2021.119698
更新日期:2021-07-05 00:00:00
abstract::Gold nanoparticles (AuNP) modified with antibody and rifampicin (RP) were tested against Mycobacterium bovis Bacillus Calmette-Guérin (BCG), which previously generated in vitro infection of macrophages from mice. Such a drug delivery system works as nanocarrier for RP and presented lower toxicity for macrophages cells...
journal_title:Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
pub_type: 杂志文章
doi:10.1016/j.saa.2021.119660
更新日期:2021-07-05 00:00:00
abstract::Moisture content (MC) is one of the most important factors for assessment of seed quality. However, the accurate detection of MC in single seed is very difficult. In this study, single maize seed was used as research object. A long-wave near infrared (LWNIR) hyperspectral imaging system was developed for acquiring ref...
journal_title:Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
pub_type: 杂志文章
doi:10.1016/j.saa.2021.119666
更新日期:2021-06-05 00:00:00
abstract::Carbon chains with an odd number of C atoms are reactive intermediates with a high biradical character. Here we report a joint experimental and computational investigation of the dynamics of diphenylpropynylidene, C6H5-C3-C6H5, in dichloromethane and ethanol. The biradical is generated by ultraviolet light from 1,3-di...
journal_title:Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
pub_type: 杂志文章
doi:10.1016/j.saa.2021.119606
更新日期:2021-06-05 00:00:00
abstract::The nanocluster-based drug delivery system is of much importance, now days. This manuscript studies the interaction of pristine/substituted/doped GQDs, fullerene, helicene and CNT with bempedoic acid, which is an effective alternative of statins in the treatment of hypercholesteremia. The adsorption energies are calcu...
journal_title:Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
pub_type: 杂志文章
doi:10.1016/j.saa.2021.119630
更新日期:2021-06-05 00:00:00
abstract::NIR spectroscopy combined with chemometric analysis has proven to be a rapid and cost-effective screening tool for the detection of syrup-adulterated honey. Processing and storage conditions which alter the chemical and physical state of honey may affect the spectra. The effects of age, storage temperature, syrup adul...
journal_title:Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
pub_type: 杂志文章
doi:10.1016/j.saa.2021.119546
更新日期:2021-05-15 00:00:00
abstract::This study, investigates the interaction of bovine serum albumin (BSA) with synthesized chitosan nanoparticles (CSNPs) using steady-state fluorescence and UV-vis absorbance spectroscopy as well as picosecond time-resolved fluorescence technique. The fluorescence quenching mechanism of BSA by CSNPs indicates the presen...
journal_title:Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
pub_type: 杂志文章
doi:10.1016/j.saa.2021.119582
更新日期:2021-05-15 00:00:00
abstract::Laser-based infrared (IR) spectroscopy is an emerging key technology for the analysis of solutes and for real-time reaction monitoring in liquids. Larger applicable pathlengths compared to the traditional gold standard Fourier transform IR (FTIR) spectroscopy enable robust measurements of analytes in a strongly absorb...
journal_title:Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
pub_type: 杂志文章
doi:10.1016/j.saa.2021.119563
更新日期:2021-05-15 00:00:00
abstract::We explored the potential of infrared hyperspectral microimages to investigate the alteration of organic binders in pictorial layers after artificial UV light ageing. A set of paint mockups was prepared considering three different binders, namely, rabbit glue (a collagen-based proteinaceous binder), linseed oil (repre...
journal_title:Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
pub_type: 杂志文章
doi:10.1016/j.saa.2021.119568
更新日期:2021-05-15 00:00:00
abstract::Monitoring of poly-3-hydroxybutyrate accumulation and changes in its relative contents in biomass of the plant-growth-promoting bacteria Azospirillum brasilense (strains Sp7, Cd and Sp245) was performed during aerobic cultivation for 1 to 8 days at various initial concentrations of bound nitrogen (0.1 to 0.5 g∙L-1 NH4...
journal_title:Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
pub_type: 杂志文章
doi:10.1016/j.saa.2021.119458
更新日期:2021-05-05 00:00:00
abstract::In this study, principal component analysis (PCA) and parallel factor analysis (PARAFAC) combined with excitation-emission matrix fluorescence (EEMF) were used to determine the most efficient excitation wavelengths of engine lubricants; identify their fluorophores; classify them and look for correlations between their...
journal_title:Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
pub_type: 杂志文章
doi:10.1016/j.saa.2021.119539
更新日期:2021-05-05 00:00:00
abstract::The purpose of the study is to present a nondestructive qualitative and quantitative approach of hard-shell capsule using near-infrared (NIR) spectroscopy combined with chemometrics. The Yaobitong capsule (YBTC) was used for demonstration of the proposed approach and the NIR spectra were collected using a handheld fib...
journal_title:Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
pub_type: 杂志文章
doi:10.1016/j.saa.2021.119517
更新日期:2021-05-05 00:00:00
abstract::Artificial neural networks and genetic algorithm artificial neural networks, chemometric assisted spectrophotometric models, were developed for the quantitative analysis of elbasvir and grazoprevir in their newly FDA approved pharmaceutical dosage form. The UV absorption spectra of elbasvir and grazoprevir show severe...
journal_title:Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
pub_type: 杂志文章
doi:10.1016/j.saa.2021.119505
更新日期:2021-05-05 00:00:00
abstract::The mitochondrial viscosity measurement with the amphiphilic copolymer fluorescent probe (PP) has been successfully revealed for the first time. PP was synthesized, starting from a hydrophobic rhodamine derivative fluorophore and hydrophilic 2-hydroxyethyl acrylate (HEA) by radical polymerization, which could be used ...
journal_title:Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
pub_type: 杂志文章
doi:10.1016/j.saa.2021.119499
更新日期:2021-05-05 00:00:00
abstract::In this work, we report a novel protein-based nanoprobe (PNP) that can be employed for quantitative analysis of Cu2+ in pure water medium and real samples. Structurally, the proposed nanoprobe comprises a biofriendly protein (hen egg-white lysozyme (HEWL)) and a Cu2+-specific chromogenic agent, where HEWL acts as a na...
journal_title:Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
pub_type: 杂志文章
doi:10.1016/j.saa.2021.119462
更新日期:2021-05-05 00:00:00
abstract::N-doped carbon dots (N-CDs) were successfully synthesized via simple one-step hydrothermal carbonization using chitosan as carbon and nitrogen sources. The obtained N-CDs contained a variety of functional groups on the NCDs surface, and exhibited excitation-independent behavior and strong blue fluorescence with a rela...
journal_title:Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
pub_type: 杂志文章
doi:10.1016/j.saa.2021.119468
更新日期:2021-04-15 00:00:00
abstract::Determination of PPi levels in urine represents a measurable factor for diagnostic, treatment, and monitoring of urolithiasis. Owing to the quenching ability of Cu2+ on fluorescent carbon dots (CDs) and strong binding affinity between Cu2+ and PPi, we develop a new off-on assay for PPi detection using newly BPHA CDs (...
journal_title:Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
pub_type: 杂志文章
doi:10.1016/j.saa.2021.119479
更新日期:2021-04-15 00:00:00
abstract::Dyes detection remains a serious task because of their high toxicity. In present work, designed Eu3+ functionalized Zr-metal-organic framework (Eu3+@Zr-MOF-808) as fluorescent probe was constructed via post-synthetic modification (PSM) for rapid monitoring four most commonly used dyes (malachite green (MG), brilliant ...
journal_title:Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
pub_type: 杂志文章
doi:10.1016/j.saa.2021.119464
更新日期:2021-04-15 00:00:00
abstract::Cutting-edge methods of laser microscopy combined with fluorescent protein engineering and spectral analysis provide a unique resource for high-resolution neuroimaging, enabling a high-fidelity, high-contrast detection of fine structural details of neural cells and intracellular compartments. In addition to their extr...
journal_title:Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
pub_type: 杂志文章
doi:10.1016/j.saa.2020.119351
更新日期:2021-04-15 00:00:00
abstract::The landing site of the next planetary mission lead by ESA (ExoMars 2022) will be Oxia Planum. This location has been chosen due to different reasons, among them, the existence of sedimentary rocks that could host remains of organic matter. The fact that this type of rocks coexists with volcanic ones makes of high imp...
journal_title:Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
pub_type: 杂志文章
doi:10.1016/j.saa.2021.119443
更新日期:2021-04-15 00:00:00