Journal articles: 'Infrared spectrum. Naphthalene'

1

Szczepanski, Jan, Dennis Roser, William Personette, Marc Eyring, Robert Pellow, and Martin Vala. "Infrared spectrum of matrix-isolated naphthalene radical cation." Journal of Physical Chemistry 96, no. 20 (October 1992): 7876–81. http://dx.doi.org/10.1021/j100199a010.

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Librando, Vito, Andrea Alparone, and Zelica Minniti. "Computational note on anharmonic infrared spectrum of naphthalene." Journal of Molecular Structure: THEOCHEM 847, no. 1-3 (December 2007): 23–24. http://dx.doi.org/10.1016/j.theochem.2007.08.022.

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Ricks, Allen M., Gary E. Douberly, and Michael A. Duncan. "THE INFRARED SPECTRUM OF PROTONATED NAPHTHALENE AND ITS RELEVANCE FOR THE UNIDENTIFIED INFRARED BANDS." Astrophysical Journal 702, no. 1 (August 10, 2009): 301–6. http://dx.doi.org/10.1088/0004-637x/702/1/301.

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Quitián-Lara, Heidy M., Felipe Fantuzzi, Ricardo R. Oliveira, Marco A. C. Nascimento, Wania Wolff, and Heloisa M. Boechat-Roberty. "Dissociative single and double photoionization of biphenyl (C12H10) by soft X-rays in planetary nebulae." Monthly Notices of the Royal Astronomical Society 499, no. 4 (October 15, 2020): 6066–83. http://dx.doi.org/10.1093/mnras/staa3181.

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ABSTRACT Biphenyl (C12H10), or phenylbenzene, is an important building block of polycyclic aromatic hydrocarbons (PAHs), whose infrared spectral features are present in a variety of galactic and extragalactic sources. In this work, we use synchrotron radiation coupled with time-of-flight spectrometry to study the photoionization and photodissociation processes of biphenyl upon its interaction with soft X-ray photons at energies around the inner-shell C1s resonance. These results are compared with our previous studies with benzene (C6H6) and naphthalene (C10H8), and discussed in the context of four planetary nebulae featuring PAH infrared emission: BD+30○3639, NGC 7027, NGC 5315, and NGC 40. We show that the mass spectrum of biphenyl before the C1s resonance energy is dominated by single photoionization processes leading to C6H$_{5}^+$, C6H$_{4}\, ^{+\cdot}$, and C12H$_{10}\, ^{+\cdot}$, while after the resonance dissociation following multiple photoionization processes is dominant. The release of neutral C6H6 and C6H$_{5}\, ^\cdot$ species accounts for one of the most relevant dissociation processes starting from the doubly ionized biphenyl, indicating that heterolytic charge separation of the two phenyl rings is also achieved. By using quantum chemical calculations, we show that the biphenylic structure is a high-lying isomer of the singly and doubly ionized C12H10 species, whose minimum energy geometries are related to the acenaphthene molecule, composed of a C2-bridged naphthalene. Furthermore, we estimate the lifetime of biphenyl for 275 and 310 eV in photon-dominated regions of planetary nebulae. We discuss distinct processes that may enhance its lifetime and those of other small-sized PAHs in such astrophysical environments.

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Pirali, O., M. Goubet, T. R. Huet, R. Georges, P. Soulard, P. Asselin, J. Courbe, P. Roy, and M. Vervloet. "The far infrared spectrum of naphthalene characterized by high resolution synchrotron FTIR spectroscopy and anharmonic DFT calculations." Physical Chemistry Chemical Physics 15, no. 25 (2013): 10141. http://dx.doi.org/10.1039/c3cp44305a.

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Basire, M., P. Parneix, F. Calvo, T. Pino, and Ph Bréchignac. "Temperature and Anharmonic Effects on the Infrared Absorption Spectrum from a Quantum Statistical Approach: Application to Naphthalene." Journal of Physical Chemistry A 113, no. 25 (June 25, 2009): 6947–54. http://dx.doi.org/10.1021/jp901104x.

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Chen, Tao. "Temperature effects on anharmonic infrared spectra of large compact polycyclic aromatic hydrocarbons." Astronomy & Astrophysics 622 (February 2019): A152. http://dx.doi.org/10.1051/0004-6361/201834518.

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Aims. Large compact polycyclic aromatic hydrocarbon molecules (PAHs) present special interest in the astrochemical community. A key issue in analyses of large PAHs is understanding the effect that temperature and anharmonicity have on different vibrational bands, and thus interpreting the infrared (IR) spectra for molecules under various conditions. Methods. Because of the huge amount of interactions/resonances in large PAHs, no anharmonic IR spectrum can be produced with static/time-independent ab initio method, especially for the molecules with D6h symmetry, e.g., coronene and circumcoronene. In this work, we performed molecular dynamics simulations to generate anharmonic IR spectra of coronene and circumcoronene. Results. The method is validated for small PAHs, i.e., naphthalene and pyrene. We find that the semiempirical method PM3 produces accurate band positions with an error <5 cm−1. Furthermore, we calculate the spectra at multiple temperatures and find a clear trend toward band shifting and broadening.

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Lázaro, João Carlos, Marcos Tadeu T. Pacheco, Kátia Calligaris Rodrigues, Carlos José de Lima, Leonardo Marmo Moreira, Antonio Balbin Villaverde, and Landulfo Silveira Jr. "Optimizing the Raman signal for characterizing organic samples: The effect of slit aperture and exposure time." Spectroscopy 23, no. 2 (2009): 71–80. http://dx.doi.org/10.1155/2009/764524.

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The present work is focused on the influence of the slit aperture and time exposure of the infrared light on the Charge Coupled Device (CCD) in relation to their physical effects, in order to improve the Raman spectrum characteristics. Indeed, the alterations in slit aperture and CCD time exposure affect significantly important spectral properties, such as the spectral intensity, Signal to Noise Ratio (SNR) and band width resolution of the Raman spectra. Therefore, the present proposal has the aim of to found the optimum conditions of instrumental arrangement, involving the minimum collection time and maximum signal quality in dispersive Raman spectrometers. Samples of dehydrated human teeth and naphthalene were evaluated with a Raman dispersive spectrometer employing excitation wavelength of 830 nm in several integration times and spectrometer slit apertures. The analysis of the spectral intensity, SNR and band width of selected Raman peaks allowed to infer that these properties of a dispersive Raman spectrum depend directly of the exposure time on the detector as well as spectrograph slit aperture. It is important to register that the higher SNR was obtained with higher exposure time intervals. To the samples evaluated in the present article, the band width has lower values for slit apertures of 100–150 μm, i.e., in this aperture range the spectral resolution is maximum. On the publisher-id hand, the intensity and SNR of the Raman spectra becomes optimal for slit apertures of 150–200 μm, since this aperture does not affect significantly the integrity of the Raman signal. In this way, we can to propose that in approximately 150 μm, it is possible to obtain an optimum condition, involving spectral resolution as well as SNR and spectral intensity. In any case, depending of the priorities of each spectral measurement, the instrumental conditions can be altered according with the necessities of each specific chemical analysis involving a determined sample. The present data are discussed in details in agreement with recent data from literature.

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Djoumessi Yonkeu, Anne Lutgarde, Miranda Mengwi Ndipingwi, Chinwe Ikpo, Kelechi Nwambaekwe, Sodiq Yussuf, Hayelom Tesfay, and Emmanuel Iwuoha. "Photoluminescence Quenching of a Novel Electroconductive Poly(propylene thiophenoimine)-co-Poly(ethylenedioxy thiophene) Star Copolymer." Polymers 12, no. 12 (December 3, 2020): 2894. http://dx.doi.org/10.3390/polym12122894.

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A generation 1 poly(propylene thiophenoimine)-co-poly(ethylenedioxy thiophene) (G1PPT-co-PEDOT) star copolymer, which exhibits a strong optical absorption over a broad range in the ultraviolet–visible (UV-Vis) region and with good electro/conductive properties, was chemically prepared for the first time. Synthesis of the star copolymer, G1PPT-co-PEDOT was confirmed by spectroscopic studies. Indeed, the disappearance of the very high intensity bands, C–H bending at α-position (687 cm−1), and C=N stretching (1620 cm−1) in the Fourier transform infrared spectroscopy (FTIR) of G1PPT-co-PEDOT, which were initially present in the spectrum of the thiolated starting material, G1PPT, confirmed copolymerization. Furthermore, a large bathochromic shift in the onset wavelength of the UV-Vis absorbance spectra from 367 nm in G1PPT to 674 nm in G1PPT-co-PEDOT further attests of successful copolymerization. The electrochemical analysis of G1PPT-co-PEDOT achieved a highest occupied molecular orbital (HOMO) energy level value of 5.3 eV, which is reminiscent of the value for an ideal electron-donor material. Photoluminescence quenching of up to 82% was observed in solution blends of the G1PPT-co-PEDOT star copolymer and N,N′-diisopropyl naphthalene diimide (NDI). This demonstrates the occurrence of photoinduced intermolecular charge transfer (PICT) from the electron-donating G1PPT-co-PEDOT to the electron accepting NDI, a good property, beneficial for optoelectronic and photovoltaic applications.

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Santaloci, Taylor J., and Ryan C. Fortenberry. "Electronically Excited States of Closed-Shell, Cyano-Functionalized Polycyclic Aromatic Hydrocarbon Anions." Chemistry 3, no. 1 (February 23, 2021): 296–313. http://dx.doi.org/10.3390/chemistry3010022.

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Few anions exhibit electronically excited states, and, if they do, the one or two possible excitations typically transpire beyond the visible spectrum into the near-infrared. These few, red-shifted electronic absorption features make anions tantalizing candidates as carriers of the diffuse interstellar bands (DIBs), a series of mostly unknown, astronomically ubiquitous absorption features documented for over a century. The recent interstellar detection of benzonitrile implies that cyano-functionalized polycyclic aromatic hydrocarbon (PAH) anions may be present in space. The presently reported quantum chemical work explores the electronic properties of deprotonated benzene, naphthalene, and anthracene anions functionalized with a single cyano group. Both the absorption and emission properties of the electronically excited states are explored. The findings show that the larger anions absorption and emission energies possess both valence and dipole bound excitations in the 450–900 nm range with oscillator strengths for both types of >1×10−4. The valence and dipole bound excited state transitions will produce slightly altered substructure from one another making them appear to originate with different molecules. The known interstellar presence of related molecules, the two differing natures of the excited states for each, and the wavelength range of peaks for these cyano-functionalized PAH anions are coincident with DIB properties. Finally, the methods utilized appear to be able to predict the presence of dipole-bound excited states to within a 1.0 meV window relative to the electron binding energy.

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Prabha, B., C. Raja, S. Nathiya, and M. R. Ezhilarasi. "Synthesis, in vitro and in silico Studies of Naphthalene Pyrazoline Prop-2-en-1-one Derivatives." Asian Journal of Chemistry 32, no. 8 (2020): 1849–56. http://dx.doi.org/10.14233/ajchem.2020.22654.

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The synthesized new naphthalene pyrazoline prop-2-en-1-one derivatives (NDPP 1-8) were obtained by the Michael addition reaction of ethyl propanoate, hydrazine hydrate with NPD as a multicomponent scaffold. (E)-1-(naphthalen-3-yl)-3-phenylprop-2-en-1-one (NPD) was formed from 2-acetyl naphthalene and substituted aldehyde via Claisen-Schmidt condensation reaction. The NDPP skeleton structures were confirmed by infrared, 1H & 13C NMR spectral data and elemental analysis. The structure of NDPP compounds was subjected to molecular docking and ADME studies. The result of ADME prediction, compound NDPP 2, which contains electron withdrawing -Cl group has high drug-likeness value 4.21 than the compounds NDPP 4 and 7 which had electron donating CH3 and OCH3 group shows the drug-likeness value 2.62. The NDPP 2 also has high drug score 0.63 than NDPP 4 and NDPP 7 have drug score 0.60 and 0.69, respectively. Docking studies shows that compound NDPP 5 which also contain electron withdrawing NO2 group has good binding affinity value -8.8 Kcal/mol were docked with 1UAG protein. These compounds showed good drug-likeness value 2.25 and drug score 0.65. in vitro Studies have a high inhibition value for the same NO2 substituted derivative. All the compounds have higher binding affinity value than standards binding affinity value.

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Scharko, Nicole K., Ashley M. Oeck, Russell G. Tonkyn, Stephen P. Baker, Emily N. Lincoln, Joey Chong, Bonni M. Corcoran, et al. "Identification of gas-phase pyrolysis products in a prescribed fire: first detections using infrared spectroscopy for naphthalene, methyl nitrite, allene, acrolein and acetaldehyde." Atmospheric Measurement Techniques 12, no. 1 (February 1, 2019): 763–76. http://dx.doi.org/10.5194/amt-12-763-2019.

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Abstract. Volatile organic compounds (VOCs) are emitted from many sources, including wildland fire. VOCs have received heightened emphasis due to such gases' influential role in the atmosphere, as well as possible health effects. We have used extractive infrared (IR) spectroscopy on recent prescribed burns in longleaf pine stands and herein report the first detection of five compounds using this technique. The newly reported IR detections include naphthalene, methyl nitrite, allene, acrolein and acetaldehyde. We discuss the approaches used for detection, particularly the software methods needed to fit the analyte and multiple (interfering) spectral components within the selected spectral micro-window(s). We also discuss the method's detection limits and related parameters such as spectral resolution.

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13

Ho, Yen-Peng, Yu-Chuan Yang, Stephen J. Klippenstein, and Robert C. Dunbar. "Infrared Spectral Properties of the Naphthalene Cation: Radiative Cooling Kinetics Experiments and Density Functional Calculations." Journal of Physical Chemistry 99, no. 32 (August 1995): 12115–24. http://dx.doi.org/10.1021/j100032a011.

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14

BAEK, NAM SEOB, YONG HEE KIM, and HWAN KYU KIM. "RECENT PROGRESS IN ERBIUM(III)-CORED COMPLEXES BASED ON DENDRITIC LIGANDS FOR ADVANCED PHOTONICS APPLICATIONS." Journal of Nonlinear Optical Physics & Materials 15, no. 03 (September 2006): 369–79. http://dx.doi.org/10.1142/s0218863506003360.

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We present that the stable and inert Er(III) -encapsulated complexes based on naphthalene and anthracene ligands bearing a Fréchet aryl-ether dendron exhibit much stronger near-IR emission bands bands at 1530 nm, originated from the 4f–4f electronic transition of the first excited state (4 I 13/2) to the ground state (4 I 15/2) of the partially-filled 4f shell. A strong decrease in the fluorescence of G n-aryl ether dendron (n = 0 or 2) is accompanied by strongly increasing the fluorescence intensity of the luminescent anthracene or naphthalene ligand with the generation number of the dendrons. The strong decrease of fluorescence intensity of luminescent ligand such as naphthalene and anthracene units is accompanied by strongly increasing the near infrared (IR) emission of the Er 3+ ions in Er(III) -encapsulated complexes. It could be attributed to the efficient energy transfer process occurring between the aryl-ether dendron and anthracene moiety as well as between dendritic anthracene ligand and Er 3+ ion. Thus, the emission intensity of the lanthanide complexes, upon photoexcitation of aryl-ether dendrons at 290 nm, was dramatically enhanced with an increase in the generation number n of dendrons, due to the site-isolation and light-harvesting effects. In addition, Er 3+-[ G 2- An ]3(terpy) exhibits the stronger PL intensity than Er 3+-[ G 2- Na ]3(terpy)) by 2.5 times, upon photoexcitation of aryl-ether dendrons at 290 nm. It may be due to the fact that the anthracene ligand in Er 3+-[ G 2- An ]3(terpy)) has higher spectral overlap integral (J) value than the naphthalene ligand in Er 3+-[ G 2- Na ]3(terpy) by 1.5 times. Surprisingly, all Er(III) -cored dendrimer complexes have excellent thermal- and photo-stability as well as good solubility.

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Banhatti, S., J. Palotás, P. Jusko, B. Redlich, J. Oomens, S. Schlemmer, and S. Brünken. "Infrared action spectroscopy of doubly charged PAHs and their contribution to the aromatic infrared bands." Astronomy & Astrophysics 648 (April 2021): A61. http://dx.doi.org/10.1051/0004-6361/202039744.

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The so-called aromatic infrared bands (AIBs) are attributed to emission of polycyclic aromatic hydrocarbons (PAHs). The observed variations toward different regions in space are believed to be caused by contributions of different classes of PAH molecules, that is to say with respect to their size, structure, and charge state. Laboratory spectra of members of these classes are needed to compare them to observations and to benchmark quantum-chemically computed spectra of these species. In this paper we present the experimental infrared (IR) spectra of three different PAH dications, naphthalene2+, anthracene2+, and phenanthrene2+, in the vibrational fingerprint region 500–1700 cm−1. The dications were produced by electron impact ionization of the vapours with 70 eV electrons, and they remained stable against dissociation and Coulomb explosion. The vibrational spectra were obtained by IR predissociation of the PAH2+ complexed with neon in a 22-pole cryogenic ion trap setup coupled to a free-electron infrared laser at the Free-Electron Lasers for Infrared eXperiments (FELIX) Laboratory. We performed anharmonic density-functional theory calculations for both singly and doubly charged states of the three molecules. The experimental band positions showed excellent agreement with the calculated band positions of the singlet electronic ground state for all three doubly charged species, indicating its higher stability over the triplet state. The presence of several strong combination bands and additional weaker features in the recorded spectra, especially in the 10–15 μm region of the mid-IR spectrum, required anharmonic calculations to understand their effects on the total integrated intensity for the different charge states. These measurements, in tandem with theoretical calculations, will help in the identification of this specific class of doubly-charged PAHs as carriers of AIBs.

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Torii, Hajime, Yuko Ueno, Akira Sakamoto, and Mitsuo Tasumi. "Vibrational spectra and electronvibration interactions of the naphthalene radical anion Experimental and theoretical study." Canadian Journal of Chemistry 82, no. 6 (June 1, 2004): 951–63. http://dx.doi.org/10.1139/v04-050.

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Vibrational analysis is carried out for the radical anions of naphthalene-h8 and -d8. Their infrared (IR) spectra are observed in tetrahydrofuran by using a cell designed for IR measurements of unstable species. The vibrational force field and the IR intensities are calculated by the ab initio molecular orbital and density functional methods at various theoretical levels. As found in the cases of the radical cations of many polycyclic aromatic hydrocarbons (PAHs), a few strong IR bands with intensities of the order of 102 km mol1 are observed in the 1700900 cm1 region. These observed spectral features are well reproduced by the calculations at the CASSCF (complete active space self-consistent field) and B3LYP (Becke's three-parameter hybrid method using the LeeYangParr correlation functional) levels. The calculation at the B3LYP level gives a better fit between the observed and calculated absolute IR intensities. Normal modes and the origin of the strong IR intensities characteristic of the radical anions are discussed in terms of molecular symmetry coordinates and the dipole derivatives based on these coordinates. It is found that the IR intensities of the b2u modes below 2000 cm1 are dominated by the contribution from one molecular symmetry coordinate, in which the CC bonds in one ring stretch while those in the other ring shrink. The mechanism that gives rise to the strong IR intensity for this vibration is discussed by examining the changes in the electronic structure induced by this vibration.Key words: vibrational spectra, electronvibration interaction, naphthalene, radical anion.

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Molchanov, Evgeniy E., Yuriy S. Marfin, Evgeniy V. Rumyantsev, and Aleksander A. Ksenofontov. "SYNTHESIS AND SPECTRAL PROPERTIES OF BODIPY LUMINOPHORE WITH EXTENDED π-ELECTRONIC SYSTEM." IZVESTIYA VYSSHIKH UCHEBNYKH ZAVEDENII KHIMIYA KHIMICHESKAYA TEKHNOLOGIYA 62, no. 12 (December 7, 2019): 13–18. http://dx.doi.org/10.6060/ivkkt.20196212.6017.

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We report the synthesis, purification and identification of a new derived class of BODIPY - of naphtho-fused BODIPY analogue, 8-(3,5-dimethylphenyl)-4,4-difluoro-4-bora-3a,4a-diaza-dinapht-[1,2b][1,2c]-s-indacene. A detailed method for obtaining the compound was given. The structure was confirmed by nuclear magnetic resonance spectroscopy, infrared spectroscopy and mass spectrometry. Electronic absorption and fluorescence spectra were obtained in solvents of different nature. The effect of solvent nature on the positions of absorption and fluorescence peaks and Stokes shift has been studied. It has been shown that the nature of the solvent has a significant effect on the fluorescence intensity and does not significantly effect the position of the absorption peaks. The photophysical characteristics of the compound were compared with known alkylated analogues. It is shown that the expansion of the electronic system leads to a bathochromic shift in the electronic absorption and fluorescence spectra. Quantum-chemical calculations of the electronic absorption and fluorescence spectra were carried out using the TDDFT (time dependent density functional theory) method. The influence of the extended π-electron system on the position and character of the absorption and fluorescence spectra was studied. It is shown that the presence of naphthalene fragments conjugated with the BODIPY core leads to a bathochromic shift of the absorption and fluorescence bands, as well as a partial change in the character of the spectra. The energy levels and electronic structure of the FMOs with the TDDFT method were calculated. The calculated data are in good agreement with the results obtained by experimental methods. The results obtained, in turn, are consistent with the results obtained earlier by our scientific group. Compounds that possess such properties are especially important and could be used in such practical applications as photovoltaics, photodynamic therapy of oncological diseases and as agents for visualization of biomolecules.

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Laskarakis, A., and S. Logothetidis. "On the optical anisotropy of poly(ethylene terephthalate) and poly(ethylene naphthalate) polymeric films by spectroscopic ellipsometry from visible-far ultraviolet to infrared spectral regions." Journal of Applied Physics 99, no. 6 (March 15, 2006): 066101. http://dx.doi.org/10.1063/1.2179193.

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19

Nagasaki, Yoshihisa, Toshiaki Yoshihara, and Yukihiro Ozaki. "Polarized Infrared Spectroscopic Study on Hindered Rotation around the Molecular Axis in the Smectic-C* Phase of a Ferroelectric Liquid Crystal with a Naphthalene Ring. Application of Two-Dimensional Correlation Spectroscopy to Polarization Angle-Dependent Spectral Variations." Journal of Physical Chemistry B 104, no. 13 (April 2000): 2846–52. http://dx.doi.org/10.1021/jp9939266.

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20

Aly, Ashraf A., Alaa A. Hassan, Nasr K. Mohamed, Mohamed Ramadan, Amal S. Abd El-Aal, Stefan Bräse, and Martin Nieger. "Synthesis of quinone-based heterocycles of broad-spectrum anticancer activity." Journal of Chemical Research, November 24, 2020, 174751982095973. http://dx.doi.org/10.1177/1747519820959737.

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A synthesis of benzo[ e][1,2,4]triazines and 1,2,4-triazolospiro[4,5]deca-2,6,9-trien-8-ones has been developed from reactions of amidrazones with 2-chloro-1,4-benzoquinone in EtOAc containing 0.5 mL of piperidine. This highly regioselective and one-pot process provided rapid access to 1,2,4-triazolospiro[4,5]deca-2,6,9-trien-8-ones (60%–70%) and benzo[ e][1,2,4]triazines (11%–18%). On reacting amidrazones with 5-hydroxy-1,4-naphthoquinone in an EtOAc/piperidine mixture, the reaction proceeded to give 5-hydroxy-2-(piperidin-1-yl)naphthalene-1,4-dione. The structures of the isolated products were proved by infrared, NMR (2D-NMR), mass spectra, and elemental analyses in addition to X-ray structure analysis. The reaction mechanisms are discussed. The anticancer screening of selected compounds showed broad-spectrum anticancer activity against most melanoma cancer cell lines, ovarian cancer OVCAR-3, central nervous system cancer SF-295 and U251, non-small cell lung cancer NCI-H23, renal cancer SN12C, and colon cancer HCT-15 and HCT-116. The selected compounds exhibited moderate to weak anticancer activity to other cell lines.

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Amirzada, Muhammad Rizwan, Qingdang Li, and Hartmut Hillmer. "Development of optical MEMS-based micromirror arrays on flexible substrate for curvilinear surfaces." Optical and Quantum Electronics 53, no. 5 (April 18, 2021). http://dx.doi.org/10.1007/s11082-021-02846-7.

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AbstractThis research work is targeting to demonstrate that micromirror arrays can also be fabricated successfully on flexible substrates—not only on glass substrates. The paper reports on the technological data of a successful process on a flexible substrate for curvilinear surfaces. Polyethylene naphthalate substrate was selected for its low cost, strong resistance against chemicals which are used in fabrication process and sufficient optical transmission for the visible and near infrared spectrum. Finally, electrostatic actuation of the fabricated micromirror structures is proven experimentally.

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Journal articles on the topic 'Infrared spectrum. Naphthalene'

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