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Journal articles on the topic 'Theoretical IR spectrum'

Author: Grafiati

Published: 5 June 2025

Last updated: 2 August 2025

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1

Davidova, I. E., L. A. Gribov, I. V. Maslov, et al. "Theoretical study of silsesquioxane organometallic complex structure and IR spectrum. II Interpretation of the IR spectrum." Journal of Molecular Structure 443, no. 1-3 (1998): 89–106. http://dx.doi.org/10.1016/s0022-2860(97)00373-6.

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2

Brunet, Jean-Philippe, Richard A. Friesner, Robert E. Wyatt, and Claude Leforestier. "Theoretical study of the IR absorption spectrum of HCN." Chemical Physics Letters 153, no. 5 (1988): 425–32. http://dx.doi.org/10.1016/0009-2614(88)85237-0.

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3

GOULD, I. R., M. A. VINCENT, and I. H. HILLIER. "ChemInform Abstract: A Theoretical Study of IR Spectrum of Uracil." ChemInform 23, no. 15 (2010): no. http://dx.doi.org/10.1002/chin.199215036.

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4

P.N., Aliyev. "QUANTUM-MECHANICAL CALCULATION OF THE CINNAMIC ACID MOLECULE IN «GAUSSIAN» SOFTWARE." ИННОВАЦИОННЫЕ НАУЧНЫЕ ИССЛЕДОВАНИЯ 2023. 5-3(29) (June 18, 2023): 4–10. https://doi.org/10.5281/zenodo.8052720.

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The article is devoted to the study of the mathematical model of the cinnamic acid molecule using the «Gaussian» software. A structural-dynamic model was constructed, on the basis of which the fundamental frequencies of vibrations of the functional groups of the molecule were calculated. The obtained data are presented in the form of a theoretically calculated infrared spectrum of the compound. A substantiation of the obtained IR spectrum is also given, based on the quantum mechanical behavior of individual atoms and radicals of the molecule. This work will be useful in carrying ou

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5

Buemi, Giuseppe. "Computational note on acetylacetone IR spectrum." Journal of Molecular Structure: THEOCHEM 808, no. 1-3 (2007): 167. http://dx.doi.org/10.1016/j.theochem.2007.01.009.

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6

Drabińska, Beata, Katarzyna Dettlaff, Tomasz Ratajczak, et al. "Structural and Spectroscopic Properties of Isoconazole and Bifonazole—Experimental and Theoretical Studies." International Journal of Molecular Sciences 24, no. 1 (2022): 520. http://dx.doi.org/10.3390/ijms24010520.

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The paper compares the experimental FT-IR, UV-vis, and 1H NMR spectra of isoconazole and bifonazole with the density functional theory (DFT) calculations using different functionals. The results were compared with previously reported data related to their analogue, posaconazole. The analysis of calculated IR spectra with use of CAM-B3LYP (isoconazole) or B3LYP (bifonazole) functionals shows good accordance with the experimental IR spectrum. The best compatibility between the experimental and theoretical UV spectra was observed with the use of B3LYP or wB97XD functionals for isoconazole or bifo

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7

Valcárcel, A., J. M. Ricart, F. Illas, and A. Clotet. "Theoretical Interpretation of the IR Spectrum of Propyne on Cu(111)." Journal of Physical Chemistry B 108, no. 47 (2004): 18297–305. http://dx.doi.org/10.1021/jp047103e.

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8

Mitin, Alexander V. "Accurate theoretical IR and Raman spectrum of Al2O2 and Al2O3 molecules." Structural Chemistry 22, no. 2 (2011): 411–18. http://dx.doi.org/10.1007/s11224-011-9736-9.

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9

Campos, Renan Borsoi, Fernando Wypych, and Harley Paiva Martins Filho. "Theoretical estimates of the IR spectrum of formamide intercalated into kaolinite." International Journal of Quantum Chemistry 111, no. 9 (2011): 2137–48. http://dx.doi.org/10.1002/qua.22496.

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10

Campos, Renan Borsoi, Fernando Wypych, and Harley Paiva Martins Filho. "Theoretical estimates of the IR spectrum of water intercalated into kaolinite." International Journal of Quantum Chemistry 109, no. 3 (2009): 594–604. http://dx.doi.org/10.1002/qua.21823.

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11

Yew, Pauline, Lee Sai Cheong, Ng Sha Shiong, Yoon Tiem Leong, Haslan Abu Hassan, and Wei Li Chen. "Polarized Infrared Reststrahlen Features of Wurtzite InGaN Thin Film." Materials Science Forum 846 (March 2016): 614–19. http://dx.doi.org/10.4028/www.scientific.net/msf.846.614.

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Polarized infrared (IR) reflectance measurement was carried out to investigate the optical phonon modes of wurtzite structure In0.92Ga0.08N thin film grown by molecular beam epitaxy. Composition dependence of IR reststrahlen features was observed. Theoretical polarized IR reflectance spectrum was simulated using the standard multilayer optics technique with a multi-oscillator dielectric function model. By obtaining the best fit of experimental and theoretical spectrum, the Brillouin zone center E1 optical phonon modes together with the dielectric constant, layer thickness, free carriers concen

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12

Ekgasit, Sanong, and Adchara Padermshoke. "Optical Contact in ATR/FT-IR Spectroscopy." Applied Spectroscopy 55, no. 10 (2001): 1352–59. http://dx.doi.org/10.1366/0003702011953478.

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Optical contact between an internal reflection element (IRE) and a sample is crucial for obtaining a good spectrum in an attenuated total reflection (ATR) experiment. When an air gap is present between the IRE and the sample, the spectrum severely deteriorates. Two techniques for determining the goodness of contact are proposed—first, by making a comparison between polarized ATR spectra and, second, by making a comparison between ATR and transmission spectra. When the optical contact is achieved, the normalized p-polarized ATR spectrum is exactly the same as the normalized s-polarized ATR spec

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13

Wen, B., Y. Kim, H. Meyer, J. Kłos, and M. H. Alexander. "IR-REMPI Double Resonance Spectroscopy: The Near-IR Spectrum of NO−Ar Revisited†." Journal of Physical Chemistry A 112, no. 39 (2008): 9483–93. http://dx.doi.org/10.1021/jp802765z.

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14

Blomme, R., A. J. Sauval, and N. Grevesse. "Line Shifts and Asymmetries in the IR Solar Spectrum." Symposium - International Astronomical Union 154 (1994): 533–37. http://dx.doi.org/10.1017/s0074180900124817.

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Line shifts and asymmetries of spectral lines have been found in the ATMOS spectra. These are due to the granulation at the solar surface. A two-component model for the solar photosphere is used to calculate theoretical profiles which are compared to the observations. The ATMOS lines provide additional constraints on models for the solar photosphere.

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15

Lim, Chaiho, Kwanghee Park, Yeongseok Chae, Kyungwon Kwak, and Minhaeng Cho. "Ultrafast Continuum IR Generation and Its Application in IR Spectroscopy." International Journal of Molecular Sciences 23, no. 21 (2022): 13245. http://dx.doi.org/10.3390/ijms232113245.

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The spectral range of femtosecond time-resolved infrared spectroscopy is limited by the bandwidth of mid-IR pulses (100~400 cm−1) generated from the combination of Ti:Sapphire amplifier, Optical Parametric Amplifier (OPA), and Difference Frequency Generation (DFG). To overcome this limitation, we implement a compact continuum mid-IR source producing ultrafast pulses that span the frequency range from 1000 to 4200 cm−1 (from 10 to 2.4 μm), which utilize the mixing of fundamental, second-harmonic, and third-harmonic of 800 nm pulse in the air. After building an IR spectrometer with continuum IR

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16

Kato, Tatsuhisa. "Absorption and Emission Spectra for C60 Anions." Laser Chemistry 14, no. 1-3 (1994): 155–60. http://dx.doi.org/10.1155/1994/29769.

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Absorption spectra are detected for C60− and C602− produced electrolytically in solution at room temperature. Theoretical analysis of the spectrum of C60− by CNDO/S calculations gives an interpretation of the characteristic near-IR bands, the weak visible bands, and the strong bands in the UV region. The emission spectrum of C60− is a mirror image of the near-IR absorption band, and the detection of the emission reconfirms our original assignment of the absorption spectrum. The nature of the spectrum of C602− is characterized by a similar orbital picture to that of C60−. Further laser experime

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17

Muzomwe, Mayawila, Bram Boeckx, Guido Maes, and Okuma E. Kasende. "Matrix isolation FT-IR and theoretical DFT/B3LYP spectrum of 1-Naphthol." Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 108 (May 2013): 14–19. http://dx.doi.org/10.1016/j.saa.2013.01.065.

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18

Meyer, H., J. Kłos та M. H. Alexander. "Near-IR Spectrum of NO(X2Π)–Xe: A Joint Experimental–Theoretical Investigation". Journal of Physical Chemistry A 117, № 46 (2013): 11906–14. http://dx.doi.org/10.1021/jp4031267.

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19

Grujic-Brojcin, M., M. Scepanovic, Z. Dohcevic-Mitrovic, and Z. V. Popovic. "Infrared study of nonstoichiometric anatase TiO2 nanopowders." Science of Sintering 38, no. 2 (2006): 183–89. http://dx.doi.org/10.2298/sos0602183g.

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The infrared (IR) reflectivity of laser synthesized TiO2 nanopowder in the anatase phase with a small deviation from stoichiometry is reported. The samples were characterized by SEM, XRD and BET measurements as well as Raman and photoluminescence spectroscopy. Analysis of the far IR reflectivity spectrum of the nanopowder reveals a presence of a plasmon mode. The charge carriers resulting from the lattice defects, mainly oxygen vacancies, are responsible for this mode. The dielectric function in a factorized form with a plasmon contribution is used to model the IR reflectivity spectrum and a g

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20

Park, Jun Young, Hyeok-Jun Kwon, Saptarsi Mondal, Hogyu Han, Kyungwon Kwak та Minhaeng Cho. "Two-dimensional IR spectroscopy reveals a hidden Fermi resonance band in the azido stretch spectrum of β-azidoalanine". Physical Chemistry Chemical Physics 22, № 34 (2020): 19223–29. http://dx.doi.org/10.1039/d0cp02693j.

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21

Hatakeyama, Makoto, Takako Mashiko, Hisanao Hazama, Kunio Awazu, and Masanori Tachikawa. "Theoretical analysis of correlation between ionization threshold fluence in IR-MALDI and IR absorption spectrum of matrix molecules." International Journal of Quantum Chemistry 113, no. 2 (2012): 125–29. http://dx.doi.org/10.1002/qua.24296.

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22

RIAHI, SIAVASH, MOHAMMAD REZA GANJALI, ABDOLMAJID BAYANDORI MOGHADDAM, and PARVIZ NOROUZI. "THEORETICAL AND EXPERIMENTAL STUDY OF ELECTRICAL AND ELECTROCHEMICAL PROPERTIES OF (E)-3-(4, 5-DIHYDROXY-2-(PHENYLSULPHONYL) PHENYL) ACRYLIC ACID AS A NEW CAFFEIC ACID DERIVATIVE." Journal of Theoretical and Computational Chemistry 06, no. 02 (2007): 255–68. http://dx.doi.org/10.1142/s0219633607003052.

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The electrode potentials of (E)-3-(4,5-dihydroxy-2-(phenylsulphonyl) phenyl) acrylic acid (DPA), as a new caffeic acid derivative, in aqueous solution have been calculated. DPA has two geometric structures, cis and trans. Since the cis structure of caffeic is unstable, it cannot be found in nature, but in this research, its electrode potential have been calculated theoretically. The calculations have been performed using ab initio molecular orbital calculations (HF), and density functional theory (DFT) with the inclusion of entropic and thermochemical corrections to yield free energies of redo

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23

Drabińska, Beata, Katarzyna Dettlaff, Kacper Kossakowski, et al. "Structural and spectroscopic properties of voriconazole and fluconazole – Experimental and theoretical studies." Open Chemistry 20, no. 1 (2022): 1575–90. http://dx.doi.org/10.1515/chem-2022-0253.

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Abstract The article compares the experimental Fourier transform-infrared, Ultraviolet-visible (UV-vis), and proton nuclear magnetic resonance (1H NMR) spectra of voriconazole and fluconazole with the density functional theory (DFT) calculations using five different functionals. The results were compared with previously reported data related to its analogue – posaconazole. The analysis of calculated infrared (IR) spectra with the use of PBE1PBE (voriconazole) or APF (fluconazole) functionals shows good accordance with the experimental IR spectrum. The best compatibility between the experimenta

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24

Shamuratov, �. B., A. S. Batsanov, Yu T. Struchkov, A. Shukurov, A. S. Makhsumov, and V. Kh Sabirov. "Crystal structure and IR spectrum of dipropargyl phthalate." Journal of Structural Chemistry 32, no. 3 (1992): 445–47. http://dx.doi.org/10.1007/bf00745773.

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25

ULUFER BULUT, Songul, Murat BEYTUR, and Haydar YUKSEK. "Theoretical and Experimentical Properties of 3-Ethyl-4-(3-Acetoxy-4-Methoxy-Benzylidenamino)-4,5-Dihydro-1H-1,2,4-Triazol-5-One." Eurasia Proceedings of Science Technology Engineering and Mathematics 15 (December 31, 2021): 35–41. http://dx.doi.org/10.55549/epstem.1052152.

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In the theoretical study, the 3-ethyl-4-(3-acetoxy-4-methoxy-benzylidenamino)-4,5-dihydro-1H-1,2,4-triazol-5-one has been optimized using B3LYP/6-311G(d) basis set. 1H-NMR and 13C-NMR isotropic shift values were calculated by the method of GIAO using the program package Gaussian G09. Experimental and theoretical values were inserted into the graphic according to equitation of δ exp=a+b. δ calc. The standard error values were found via SigmaPlot program with regression coefficient of a and b constants. IR absorption frequencies of this compound were calculated with same method. Theoretically ca

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26

Podsiadła, D., O. Czupiński, M. Rospenk, and Z. Czapla. "Experimental and theoretical study of the IR spectrum of [(CH2OH)3CNH3]2SiF6 crystal." Vibrational Spectroscopy 55, no. 2 (2011): 160–71. http://dx.doi.org/10.1016/j.vibspec.2010.11.002.

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27

Zotov, S. N., K. V. Berezin, and V. V. Nechaev. "Experimental and theoretical study of the IR spectrum of 4-amyloxy-4′-cyanobiphenyl." Optics and Spectroscopy 96, no. 3 (2004): 351–58. http://dx.doi.org/10.1134/1.1690027.

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28

Devine, Karen. "Stretching the IR Theoretical Spectrum on Irish Neutrality: A Critical Social Constructivist Framework." International Political Science Review 29, no. 4 (2008): 461–88. http://dx.doi.org/10.1177/0192512108095723.

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29

Korolevich, M. V., S. G. Kirillova, V. N. Piottukh-Peletsky та V. M. Andrianov. "Theoretical analysis of the IR spectrum of methyl-3,4-anhydro-α-D-talohexopyranoside". Journal of Applied Spectroscopy 75, № 5 (2008): 613–20. http://dx.doi.org/10.1007/s10812-008-9112-8.

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30

Yodgorov, Ravshan Abdimalik ogli, Abdurahmon Sa'dullayevich Yusupov, Gulbahor Ibrahim qizi Khudoykulova, and Maftuna Otkir qizi Primkulova. "SYNTHESIS AND STUDY OF SORBENTS CONTAINING NITROGEN AND SULFUR BASED ON MELAMIN FORMALDEHYDE RESIN." SCHOLAR 1, no. 33 (2023): 337–43. https://doi.org/10.5281/zenodo.10341719.

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<i>In this research, sorbents containing nitrogen and sulfur were synthesized based on melamine-formaldehyde resin. IR-spectroscopy was used for its structural description. The vibrational frequencies of the corresponding bonds in the theoretical data are determined to be consistent with the results obtained from the analysis of the IR spectrum, and an optical microscope image is presented.</i>

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31

Yodgorov, Ravshan Abdimalik ogli, Faxriddin Bobomurodovich Kurbanov, Gulbahor Ibrahim qizi Khudoykulova, and Maftuna Otkir qizi Primkulova. "SYNTHESIS AND RESEARCH OF SORBENTS BASED ON MELAMINFORMALDEHYDE RESIN." Educational Research in Universal Sciences (ERUS) 2, no. 11 (2023): 358–62. https://doi.org/10.5281/zenodo.10371326.

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In this research, sorbents containing nitrogen and sulfur were synthesized based on melamine-formaldehyde resin. IR-spectroscopy was used for its structural description. The vibrational frequencies of the corresponding bonds in the theoretical data are determined to be consistent with the results obtained from the analysis of the IR spectrum, and an optical microscope image is presented.

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32

Cané, Elisabetta, Cristina Puzzarini, Riccardo Tarroni, and Agostino Trombetti. "Gas-phase IR spectrum of 1-azaindolizine: scaled quantum mechanical force field and spectrum assignment." J. Chem. Soc., Faraday Trans. 91, no. 21 (1995): 3741–46. http://dx.doi.org/10.1039/ft9959103741.

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33

Görgülü, Güvenç. "Experimental and theoretical study of a novel naphthoquinone Schiff base." Open Chemistry 16, no. 1 (2018): 1115–21. http://dx.doi.org/10.1515/chem-2018-0121.

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AbstractA novel Schiff base was synthesized and characterized by spectroscopic and theoretical methods. A potentially active agent 4-(2-hydroxy-5-methylphenylimino)naphthalen-1(4H)-one (PINQ) was designed and synthesized. The synthesis was carried out by a condensation reaction of 1-4-naphthoquinone and 2-amino-4-methyl phenol. The spectral and structural properties of the PINQ molecule were investigated by elemental analysis, 1H- and 13C-NMR, FT-IR and Uv-vis spectroscopies. The energetic, atomic, electronic, molecular, vibrational and magnetic data were theoretically obtained using density f

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34

Filonenko, O., V. Lobanov, and A. Grebenyuk. "The Hollow Spherical Silica Molecule (SiO2)20(H2O)10: Theoretical Calculations of the IR spectrum." Фізика і хімія твердого тіла 18, no. 1 (2017): 111–16. http://dx.doi.org/10.15330/pcss.18.1.111-116.

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The IR spectrum of hollow spherical molecule (SiO2)20(H2O)10 have been calculated within harmonic approximation using density functional theory method (exchange-correlation functional B3LYP and basis set 6-31G (d, p)) and an assignment have been made of the frequencies to the forms of vibrations. It has been shown that the theoretically calculated spectrum of molecule (SiO2)20(H2O)10 is consistent with the experimental spectra of nanospheres, so the molecule (SiO2)20(H2O)10 and its higher homologues can be used in quantum-chemical calculations of the properties of synthesized hollow nanosphere

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35

Yavna, Victor, Tatiana Nazdracheva, Andrey Morozov, Yakov Ermolov, and Andrei Kochur. "Ab Initio Simulation of the IR Spectrum of Hydrated Kaolinite." Crystals 11, no. 9 (2021): 1146. http://dx.doi.org/10.3390/cryst11091146.

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The hydration of the basal surfaces of kaolinite is studied by theoretical methods. The cluster method was used to simulate the positions of atoms. The positions of the atoms of the basal surfaces of dry and hydrated minerals are optimized by minimizing the total energy in the Hartree–Fock approximation. The adsorption energies of water molecules were calculated taking into account the fourth-order correlation corrections of Møller–Plesset perturbation theory. The formation of the IR spectrum of kaolinite in the range of wave numbers 2500–4500 cm−1 is studied. The experimentally observed effec

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36

Allouti, Fay?al, Laurent Manceron, and Mohammad Esma?l Alikhani. "The Ni2 + O2 reaction: the IR spectrum and structure of Ni2O2. A combined IR matrix isolation and theoretical study." Physical Chemistry Chemical Physics 8, no. 32 (2006): 3715. http://dx.doi.org/10.1039/b606248b.

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37

Cané, Elisabetta, Paolo Palmieri, Riccardo Tarroni, and Agostino Trombetti. "Gas-phase IR spectrum of 7-azaindole. Scaled quantum mechanical force field and complete spectrum assignment." J. Chem. Soc., Faraday Trans. 90, no. 21 (1994): 3213–19. http://dx.doi.org/10.1039/ft9949003213.

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38

Myasoedov, B. F., L. A. Gribov, A. I. Pavlyuchko, et al. "Fragment methods for IR spectrum calculations of organophosphorus compounds." Journal of Structural Chemistry 47, no. 3 (2006): 434–41. http://dx.doi.org/10.1007/s10947-006-0319-3.

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39

Hoesterey, Barbara, Mark B. Mitchell, and William A. Guillory. "The triplet state IR spectrum of matrix-isolated anthracene." Chemical Physics Letters 142, no. 3-4 (1987): 261–64. http://dx.doi.org/10.1016/0009-2614(87)80934-x.

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40

Piottukh-Peletskii, V. N., K. S. Chmutina, and M. V. Korolevich. "IR Expert: A New Type of IR Spectroscopy Information System for Solving Spectrum-Structure Problems." Journal of Structural Chemistry 44, no. 5 (2003): 763–70. http://dx.doi.org/10.1023/b:jory.0000029812.06444.bb.

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41

Ghassemzadeh, Lida, Majid Monajjemi, and Karim Zare. "Ab Initio Theoretical Studies of Relative Stabilities and IR Spectrum of 5-Methylcytosine Tautomers." Journal of Chemical Research 2003, no. 4 (2003): 195–99. http://dx.doi.org/10.3184/030823403103173705.

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The structure and relative energies of the tautomers of 5-methylcytosine in the gasphase and in different solvents are predicted using MP2 and density functional theory methods. The order of stability for these tautomers is C3>C1>C2>C4>C5>C6 calculated by MP2 and C1>C3>C2>C4>C5>C6 calculated by the B3LYP method. Relative energy calculations are performed in wide range of solvent dielectrics and in all solvents the oxo-amino C1 is predicted as the most stable tautomer. The infrared spectra of two dominant tautomers are calculated in the gas phase using HF and densi

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42

Lapinski, Leszek, Maciej J. Nowak, Jan Fulara, Andrzej Les, and Ludwik Adamowicz. "Matrix isolation and ab initio theoretical studies of the IR spectrum of 5-methylcytosine." Journal of Physical Chemistry 94, no. 17 (1990): 6555–64. http://dx.doi.org/10.1021/j100380a009.

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43

Korolevich, M. V., та M. R. Zhbankova. "Theoretical interpretation of spectral signs of an oxymethyl group in the IR spectrum of methyl-β-D-glucopyranoside". Journal of Applied Spectroscopy 73, № 6 (2006): 807–14. http://dx.doi.org/10.1007/s10812-006-0159-0.

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44

Qu, Chen, and Joel M. Bowman. "Quantum and classical IR spectra of (HCOOH)2, (DCOOH)2 and (DCOOD)2 using ab initio potential energy and dipole moment surfaces." Faraday Discussions 212 (2018): 33–49. http://dx.doi.org/10.1039/c8fd00077h.

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45

Sun, Qihao, Wenhui Yang, Yuanbo Cheng, et al. "Anisotropic dielectric behavior of layered perovskite-like Cs3Bi2I9 crystals in the terahertz region." Physical Chemistry Chemical Physics 22, no. 42 (2020): 24555–60. http://dx.doi.org/10.1039/d0cp04485g.

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46

Климин, С. А., М. С. Радионов, В. А. Яковлев, Н. Н. Новикова та А. В. Песчанский. "ИК-активные фононы ионного кристалла LiNiPO-=SUB=-4-=/SUB=-". Оптика и спектроскопия 129, № 1 (2021): 46. http://dx.doi.org/10.21883/os.2021.01.50438.249-20.

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The results of an experimental study of the phonon spectrum of a LiNiPO4 single crystal by IR reflection spectroscopy are presented. The spectroscopic parameters of IR phonons are obtained. The observed number of phonons is mainly in agreement with the performed group-theoretical analysis, and the reasons for small discrepancies are discussed. With decreasing temperature, a hardening of phonon frequencies is observed, associated with temperature changes in the parameters of the crystal lattice.

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47

Heidari, Alireza, Jennifer Esposito, and Angela Caissutti. "Analysis of vibronicâ€“mode coupling structure in vibrational spectra of fuzeon as a 36 amino acid peptide for hiv therapy beyond the multiâ€“dimensional franck condon integrals approximation." International Journal of Advanced Chemistry 7, no. 1 (2019): 82–96. http://dx.doi.org/10.14419/ijac.v7i1.29201.

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Parameters such as FTÂ¬â€“IR and Raman vibrational wavelengths and intensities for single crystal Fuzeon are calculated using density functional theory and were compared with empirical results. The investigation about vibrational spectrum of cycle dimers in crystal with carboxyl groups from each molecule of acid was shown that it leads to create Hydrogen bonds for adjacent molecules. The current study aimed to investigate the possibility of simulating the empirical values. Analysis of vibrational spectrum of Fuzeon is performed based on theoretical simulation and FTâ€“IR empirical spectrum and

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48

Ekgasit, Sanong, and Hatsuo Ishida. "Quantitative Two-Dimensional Infrared (2D IR) Spectroscopy: Theoretical Development for General and Specific Cases." Applied Spectroscopy 49, no. 9 (1995): 1243–53. http://dx.doi.org/10.1366/0003702953965308.

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A quantitative two-dimensional correlation analysis for various spectroscopic techniques is introduced. Normalization of the spectral intensities enables two-dimensional infrared (2D IR) spectroscopy to be used for quantitative purposes. As a result of the normalization, the correlation strengths are characterized by the dynamic parameters of the correlated spectral intensities. Relationships between the chemical species associated with peak positions in 2D IR spectra are characterized by both the magnitude and the sign of the correlation strength. The magnitude describes the degree of harmoni

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JIA, TING-JIAN, GE SONG, PENG-WEI LI, TING-CHAO HE, YU-JUN MO, and YU-TING CUI. "VIBRATIONAL MODES STUDY OF METHYL ORANGE USING SERS-MEASUREMENT AND THE DFT METHOD." Modern Physics Letters B 22, no. 29 (2008): 2869–79. http://dx.doi.org/10.1142/s0217984908017345.

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Abstract:

This paper experimentally observes the Normal Raman spectrum (NRS) and infrared absorption spectrum of methyl orange (MO) and presents theoretical vibrational spectra calculated from a density functional theory (DFT) method on the basis of B3LYP with 6–31 basis set. The calculated results show very good agreement with the experimentally observed IR and Raman frequencies. We also report the surface enhanced Raman spectrum (SERS) of MO adsorbed on silver nanoparticles surface. Finally, the possible adsorbed state of MO on the silver nanoparticles surface is discussed.

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Kozlov, A. V., L. R. Sizov, D. V. Revina, A. Yu Rybkin, and N. S. Goryachev. "Photophysical and Photochemical Properties of Perylene–(Cyanine Dye) Dyad in the VIS–NIR Spectrum Region." Журнал физической химии 97, no. 5 (2023): 602–6. http://dx.doi.org/10.31857/s0044453723050138.

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Abstract:

The photophysical properties of an original covalently-bonded dyad based on a perylene derivative and IR-780 cyanine dye were studied. The dyad has pronounced absorption in the NIR region of the spectrum and a strong fluorescence signal, which is weakly quenched by the influence of the perylene derivative. Upon excitation of the dyad in the absorption region of perylene, a fluorescence signal from IR-780 is detected due to the Förster energy transfer mechanism. It is shown that the dyad does not generate singlet oxygen upon photoexcitation in the NIR region of the spectrum. However, it can gen

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