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Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy

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https://www.readbyqxmd.com/read/30243106/infrared-band-strengths-for-amorphous-and-crystalline-methyl-propionate-a-candidate-interstellar-molecule
#1
Reggie L Hudson, Ella F Mullikin
Mid-infrared spectra of amorphous and crystalline methyl propionate, CH3 CH2 COOCH3 , are presented for the first time from a single laboratory, along with measurements of the refractive index of each solid form. Density estimates are made and IR band strengths and absorption coefficients are calculated. Vapor pressures of crystalline methyl propionate at 140-150 K are reported along with an enthalpy of sublimation. Spectroscopic results are compared to a recent study of this compound, and the phase of methyl propionate in that work is identified...
September 17, 2018: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/30240982/asymmetric-substitution-changes-the-uv-induced-nonradiative-decay-pathway-and-the-spectra-behaviors-of-%C3%AE-diketones
#2
Yonggang Yang, Donglin Li, Chaozheng Li, Yufang Liu, Kai Jiang
Asymmetric substitution has not been termed as an essential factor in studying photo-induced ultrafast dynamics of molecular system. Asymmetric 4-hydroxybut-3-en-2-one (HEO), together with symmetric malonaldehyde (MA) and acetylacetone (AA), have been provided as target sample to study the nonradiative decay (ND) processes of β-diketones. An effective ND pathway of the three molecules is presented that their excited second (S2 ) states transfer to first (S1 ) state by nonadiabatic surface hopping, and then transfer to triplet (T1 ) state by crossing minimum energy crossing point (MECP), after which decay to ground (S0 ) state through MECP...
September 15, 2018: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/30237130/a-variable-temperature-infrared-spectroscopy-study-of-caa-zeolite-dehydration-and-carbonate-formation
#3
Jaspreet Singh, Robert L White
Variable temperature diffuse reflection infrared spectroscopy is used to monitor the dehydration of calcium enriched Linde type A zeolite (CaA). Infrared spectrum changes indicate that the energy imparted to the zeolite by heating causes water desorption and also facilitates reactions between water and zeolite framework, yielding SiOHAl acid sites. Water also reacts with ambient carbon dioxide producing carbonic acid, which readily dissociates to form carbonate. Three types of carbonate species are reported...
September 15, 2018: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/30237129/application-of-infrared-spectrum-for-rapid-classification-of-dominant-petroleum-hydrocarbon-fractions-for-contaminated-site-assessment
#4
Liang Wang, Ying Cheng, Dane Lamb, Raja Dharmarajan, Sreenivasulu Chadalavada, Ravi Naidu
In this study, the infrared spectrum (4000-400 cm-1 ) was applied to identify and classify the different alkanes based on carbon chain length (Cn ). It was found there were two bands coherent to the doublet at location 2954 and 2872 cm-1 , respectively can be applied to identify the fraction of carbon chains. From C20 to C37 , by the increase of the Cn , the intensities of the two bands were reduced as demonstrated. There were another two doublets existed at the region from 1480 to 1450 cm-1 and the region at 750 and 730 cm-1 ...
September 15, 2018: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/30223249/the-design-of-hydrogen-sulfide-fluorescence-probe-based-on-dual-nucleophilic-reaction-and-its-application-for-bioimaging
#5
Honghong Zhang, Miao Li, Caihong Zhang, Guomei Zhang, Jianbin Chao, Lihong Shi, Qingjia Yao, Shaomin Shuang, Chuan Dong
Hydrogen sulfide (H2 S) can undergo dual nucleophilic reaction, which is a wise and effective way to distinguish biothiols and H2 S. A novel H2 S fluorescence probe, 4-{2-[4-(2-disulfide pyridyl-benzoyloxy)-phenyl]-vinyl}-1-methyl-pyridinium[e]iodide (DSPBP), with two nucleophilic reaction sites has been developed. The spectra results showed that DSPBP could detect H2 S in ratiometric and colorimetric signals and has excellent selectivity and sensitivity. The fluorescence ratiometric signals (F520 /F450 ) displayed a prominent increase from 0...
September 13, 2018: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/30227346/ligand-free-surface-of-cds-nanoparticles-enhances-the-energy-transfer-efficiency-on-interacting-with-eosin-y-dye-helping-in-the-sensing-of-very-low-level-of-chlorpyrifos-in-water
#6
Pijush Ch Dey, Ratan Das
With an aim to sense the presence of chlorpyrifos (CP) pesticide in water, fluorescence resonance energy transfer (FRET) between the chemically synthesized ligand free CdS nanocrystals (donor) and Eosin Y dye (acceptor) has been studied in presence and absence of CP in the FRET pair system. This prepared water soluble CdS nanocrystals have been characterized by Transmission Electron microscopy (TEM), which shows that CdS nanocrystals are spherical in shape with an average size of 5 nm approximately. Further, Fourier Transform Infrared Spectroscopic (FTIR) study confirms that these CdS nanocrystals are ligand free stable nanocrystals...
September 12, 2018: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/30243105/a-highly-selective-and-reversible-turn-off-fluorescent-chemosensor-for-cu-2-based-on-electrospun-nanofibrous-membrane-modified-with-pyrenecarboxaldehyde
#7
Xiangxu Cui, Tingting Li, Jiashuang Li, Yukun An, Libao An, Xinmu Zhang, Zhiming Zhang
A fluorescent nanofibrous membrane (NFM) was successfully fabricated by functionalizing electrospun ethylene-vinyl alcohol copolymer (EVOH) NFM with 4‑aminobenzoic acid (PABA) and 1‑pyrenecarboxaldehyde (Py-CHO) for fast and selective determination of Cu2+ in aqueous solution. The effective grafting of PABA and Py-CHO on the surface of EVOH NFM was confirmed by FTIR and XPS spectra. Benefiting from the integrated merits of electrospun EVOH NFM, PABA and Py-CHO, the as-appeared EVOH-PABA-Py NFM exhibited high sensitivity and selectivity towards Cu2+ detection...
September 11, 2018: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/30227347/an-azine-based-carbothioamide-chemosensor-for-selective-and-sensitive-turn-on-off-sequential-detection-of-zn-ii-and-h-2-po-4-live-cell-imaging-and-inhibit-logic-gate
#8
Rakesh Purkait, Ananya Das Mahapatra, Debprasad Chattopadhyay, Chittaranjan Sinha
Hydrazino-carbothioamide, 1, serves as a turn-on fluorescent chemosensor to Zn2+ and the mixture shows green emission (λem 492) in presence of large number of ions with impressive limit of detection (LOD), 0.59 nM. Intense fluorescence of Zn-complex is selectively turn-off upon adding H2 PO4 - only to the limit of detection, 26 μM, while other anions remain silent. The sensing mechanism of 1 is established by suppressing the ESIPT of 1 and complexation with Zn2+ (CHEF) is supported by Job's plot, 1 H NMR, and HR-MS data...
September 11, 2018: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/30223247/conformational-study-of-the-electronic-interactions-and-nitric-oxide-release-potential-of-new-s%C3%A2-nitrosothiols-esters-derivatives-of-ibuprofen-naproxen-and-phenyl-acids-substituted-sno-esters-synthesis-infrared-spectroscopy-analysis-and-theoretical-calculations
#9
Marcelo Mota Reginato, Derisvaldo Rosa Paiva, Fabrício Ronil Sensato, Hugo Pequeno Monteiro, Adriana Karla Cardoso Amorim Reis
The conformational study on the new S‑nitrosothiols esters (SNO-ESTERS): para-substituted (X = H, OMe, Cl and NO2 ) S‑nitrosothiol derivatives 2‑methyl‑2‑(sulfanyl)propyl phenylacetates (R1), 2‑(4‑isobutylphenyl)propanoate (ibuprofen, R2), and 2‑(4‑isobutylphenyl)propanoate of 2‑methyl‑2‑(nitrososulfanyl)propyl (naproxen, R3) was performed using infrared spectroscopy (IR) in solvents with increasing polarity (CCl4 , CH3 Cl, and CH3 CN), and theoretical calculations, to determine the preferential conformer and the potential of these compounds to release nitric oxide (NO)...
September 11, 2018: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/30223246/fluorescence-detection-of-intracellular-ph-changes-in-the-mitochondria-associated-process-of-mitophagy-using-a-hemicyanine-based-fluorescent-probe
#10
Lin-Qiang Niu, Jing Huang, Zhi-Jie Yan, Yu-Hui Men, Yang Luo, Xiao-Min Zhou, Jia-Min Wang, Jian-Hong Wang
Intracellular pH behaves as a vital parameter in the physiological and pathological processes. Novel small molecule probes for precise and dynamic monitoring of pH fluctuations in cellular physiological processes are still highly required. Herein, we present a hemicyanine-based probe (HcPH) detection of the pH changes during the intracellular process of mitochondria-associated autophagy. HcP-H exhibits highly reversible and ratiometric fluorescence detection of pH variation due to the deprotonation/protonation process, showing orange fluorescence (λem  = 557 nm) in basic media (pH 8...
September 11, 2018: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/30216824/fluorescence-turn-on-chemodosimetric-sensing-of-cyanide-by-cyanovinylterpyridine-modified-phthalonitrile-and-subphthalocyanine
#11
Jesin Beneto Arockiam, Jong S Park
Terpyridine-attached phthalonitrile (Pn-TP) linked by cyanovinyl bond has been synthesized and employed for the preparation of subphthalocyanine (SubPc-TP) bearing conjugated terpyridine moieties. Both Pn-TP and SubPc-TP exhibited highly selective fluorescence turn-on in the presence of cyanide anions (CN- ) based on chemodosimetric sensing mechanism. The conjugation of the Pn-TP molecule was interrupted by the addition of CN- at the cyanovinyl bond, showing the ratiometric fluorescence turn-on behavior. This sensing mechanism was further supported by density functional theory calculation and nuclear magnetic resonance titration studies...
September 10, 2018: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/30243107/europium-iii-complex-with-powerful-antenna-ligands-interligand-interaction
#12
T B Emelina, I V Kalinovskaya, A G Mirochnik
The luminescent properties of europium(III) trifluoroacetate [Eu(TFA)3bipy·3Н2О]∙bipy (I), where TFA - trifluoroacetate anion and bipy - 2,2'bipyridyl were investigated. Despite the presence of two efficient antenna ligands in complex (bipy1 in europium coordination sphere and bipy2 in the outer-sphere) the complex displays weak luminescence. By employing density functional theory-based methods, the luminescence, electron structure, interligand interactions and the processes of energy transfer in I were investigated...
September 9, 2018: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/30223248/detection-and-identification-of-medically-important-alkaloids-using-the-surface-enhanced-raman-scattering-spectroscopy
#13
Oleksandr Volochanskyi, Marie Švecová, Vadym Prokopec
Currently, trace detection of drugs, medicinal products, psychoactive substances, poisons and other natural or synthetic compounds in the human body has become one of the most important areas of interest in medicine, toxicology and forensic research. Due to the rapid development of nanotechnology, applications in forensic and biological sciences, food industry and art preservation there is an increasing interest in surface-enhanced Raman scattering (SERS) spectroscopy as a technique capable of low detection limits in the analysis of small amounts of studied analytes...
September 9, 2018: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/30240981/towards-accurate-infrared-spectral-density-of-weak-h-bonds-in-absence-of-relaxation-mechanisms
#14
Najeh Rekik, Saed Salman, Umer Farooq, Takahito Nakajima, Marek J Wojcik, Paul Blaise
Following the previous theoretical developments to completely reproduce the IR spectra of weak hydrogen bond complexes within the framework of the linear response theory (LRT), the quantum theory of the high stretching mode spectral density (SD) of weak H-bonds is reconsidered. Within the LRT theory, the SD is the one sided Fourier transform of the autocorrelation function (ACF) of the high stretching mode dipole moment operator. In order to provide more accurate theoretical bandshapes, we have explored the equivalence between the SDs given in previous studies with respect to a new quantum one, and revealed that in place of the basic equations used in the precedent works for which the SD IOld (ω)=2Re∫0 ∞ GOld (t)e-iωt dt where the ACF GOld (t) = ⟨μ(0)μ(t)+ ⟩ = tr {ρ {μ(0)} {μ(t)}+ }, one can use a new expression for the SD, given by INew (ω)=2ωRe∫0 ∞ GNew (t)e-iωt dt where GNew (t)=μ(0)μ(t)+ =1βtrρB ∫0 β μ(0)μ(t+iλℏ)+ dλ...
September 6, 2018: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/30212664/new-fluorescent-chemosensors-based-on-mononuclear-copper-complex-for-highly-selective-and-sensitive-detection-of-phosphate-anion-in-aqueous-solution-and-living-cells
#15
REVIEW
Qingming Wang, Hui Sheng, Lei Jin, Zhiheng Zhang, Wenling Wang, Xinhui Tang
Three new probes, named, [Cu(L1)2 ]Cl2 (C1), [Cu(L2)2 ]Cl2 (C2) and [Cu(L3)2 ]Cl2 (C3) were synthesized and well characterized. The probes C1, C2 and C3 were successfully achieved for the efficient detection of PO4 3- as turn-on fluorescence chemosensors in DMSO/H2 O (v:v = 2:8, Tris-HCl pH = 7.20). The limit of detection (LOD) of probes C1, C2 or C3 for PO4 3- could be as low as 0.029 μM, 0.048 μM, 0.079 μM, respectively, which were effectively applied for the determination of the PO4 3- concentration in environmental water of swimming pool...
September 6, 2018: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/30195929/fluorescence-spectroscopy-based-study-of-balanced-transport-of-charge-carriers-in-hot-air-annealed-perovskites
#16
In-Wook Hwang, Yanliang Liu, Sung Heum Park
Using fluorescence spectroscopy, we investigate the transport of charge carriers in (p-i-n) planar perovskite (CH3 NH3 PbI3-x Clx ) solar cells with the structure ITO/PEDOT:PSS/perovskites/PCBM/Ca/Al, in which the perovskite morphology is optimized by moisture pretreatment (MPT) and the hot-air-annealing process (HAAP). After annealing with hot air, the electron transport time of the perovskites is shortened by a factor of 3.6 (from 28.8 to 7.9 ns), eventually leading to balanced transport of electrons and holes (characterized by the fluorescence-decay time constants of 7...
September 4, 2018: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/30195180/semiempirical-study-on-the-absorption-spectra-of-the-coronene-like-molecular-models-of-graphene-quantum-dots
#17
Mikhail F Budyka
Polycyclic aromatic hydrocarbons of the general formula C6n 2 H6n (coronene family) were used as molecular models of graphene quantum dots (GQDs). Absorption spectra of the model compounds were calculated by ZINDO/S method. The S0  → S1 transition energy (E1 ) was found to decrease with n as E1  = 4.75 × n-0.633 eV. This transition is forbidden in symmetric compounds but 'switches on' upon symmetry breaking. The energy of the first bright optical peak (Ebr ) was found to decrease with n as Ebr  = 6...
September 4, 2018: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/30216825/a-selective-fluorescence-probe-based-on-naphthalene-for-the-detection-of-barium-ii
#18
Kanokwan Chaichana, Napha Phutlaprungrueang, Laksamee Chaicharoenwimolkul, Malinee Promkatkaew, Sopanat Kongsriprapan
A designed naphthalene derivative (potassium 2,2'-(naphthalen-1-ylazanediyl)diacetate, ND) was synthesized successfully which characterized by spectroscopic techniques (NMR, IR and HRMS-ESI-TOF). The sensitivity and selectivity were high toward Ba2+ in aqueous solution (100.0 mM HEPES buffer, 100.0 mM KNO3 , pH 7.4) over a wide variation of metal ions such as Li+ , Na+ , K+ , Cs+ , Mg2+ , Ca2+ , Al3+ , Pb2+ , Fe2+ , Fe3+ , Co2+ , Ni2+ , Cu+ , Cu2+ , Ag+ , Zn2+ , Cd2+ and Ce3+ . The limit of detection (LOD) was found to be 9...
September 3, 2018: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/30199716/resonance-light-scattering-sensor-of-the-metal-complex-nanoparticles-using-diethyl-dithiocarbamate-doped-graphene-quantum-dots-for-highly-pb-ii-sensitive-detection-in-water-sample
#19
Chayanee Kaewprom, Phitchan Sricharoen, Nunticha Limchoowong, Prawit Nuengmatcha, Saksit Chanthai
This study was aimed to detect Pb2+ using diethyl dithiocarbamate-doped graphene quantum dots (DDTC-GQDs) based pyrolysis of citric acid. The excitation maximum wavelength (λmax, ex = 337 nm) of the DDTC-GQDs solution was blue shift from bare GQDs (λmax, ex = 365 nm), with the same emission maximum wavelength (λmax, em = 459 nm) indicating differences in the desired N, S matrices decorating in the nanoparticles. Their resonance light scattering intensities were peaked at the same λmax , ex/em = 551/553 nm without any background effect of both ionic strength and masking agent...
September 3, 2018: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/30199715/highly-selective-and-sensitive-ratiometric-fluorescent-polymer-dots-for-detecting-hypochlorite-in-100-aqueous-media
#20
Wenzhi Wang, Yingwei Zhang, Yuejun Liu, Yuehui He
Hypochlorite (ClO- ), as a momentous reactive oxygen species (ROS), is highly desirable due to it associated with a number of human diseases. Therefore, the development of simple and convenient water-soluble ratiometric fluorescent probes is of great significance. In this work, water-soluble ratiometric fluorescent polymer dots (FPDs) for detecting ClO- were prepared via incorporation of reversible addition-fragmentation chain transfer radical polymerization (RAFT), grafting technique and coprecipitation strategy...
September 3, 2018: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
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