Experimental and Theoretical Studies of Vibrational and Electronic Spectra of the Molecule and Crystal of p-Isopropylphenol

Szóstak, Mariusz; Misiaszek, Tomasz; Roszak, Szczepan; Rankin, J.Graham; Czernuszewicz, Roman S.

doi:10.1021/j100041a013

Cited by 16 publications

(15 citation statements)

References 11 publications

(13 reference statements)

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“…3-6 in Table 3), (ii) Strong and medium strong IR intensities (7,9,12,15) and weak Raman intensities of C-C stretching bands (7,9,12), (iii) Increase of vibrational wavenumbers in solids in comparison with solutions values in case of fundamentals 7, 14,17,18,26,28,29, are similar to those observed in 2,4-dinitrophenol spectra [27] and result from the specificity of RAHB's, namely from the decrease of the intra-H-bond induced dipole moment (and m NH 2 band intensity) [20] with the simultaneous increase of the electron density on phenyl rings.…”

Section: Results Of the Analysis Of The Vibrational O-na Spectra Of Smentioning

confidence: 99%

“…The intra-and intermolecular interactions of some disubstituted benzene derivatives [14][15][16][17][18] and of 2-naphthol [19] were investigated in our Laboratory by means of vibrational spectroscopy. It was stated that in the m-NA [14] and meta-aminophenol (m-APh) [16] crystals the ICT's and intermolecular H-bonds cooperate, what enhances their nonlinear optical (NLO) properties.…”

Section: Introductionmentioning

confidence: 99%

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Polymorphism of 2-nitroaniline studied by calorimetric (DSC), structural (X-ray diffraction) and spectroscopic (FT-IR, Raman, UV–Vis) methods

Zych¹,

Misiaszek²,

Szóstak³

2007

Chemical Physics

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Section: Results Of the Analysis Of The Vibrational O-na Spectra Of Smentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Polymorphism of 2-nitroaniline studied by calorimetric (DSC), structural (X-ray diffraction) and spectroscopic (FT-IR, Raman, UV–Vis) methods

Zych¹,

Misiaszek²,

Szóstak³

2007

Chemical Physics

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“…12,14 In the case of IR spectra of MNA the wavenumbers of one stretching CC (8b) and of three out-of-plane bending CH (10a, 10b, 11) vibrations are higher than the corresponding ones in the benzene molecule (taken from Ref. …”

Section: Benzene Ring Vibrationsmentioning

confidence: 99%

“…This difference was introduced as a measure of benzene derivative's ability for the ICT and for vibronic couplings 11,12,14 . The  el values amount to ¾7200 cm 1 for MNA in the isooctane solution, ¾13 100 cm 1 in water, and ¾16 600 cm 1 for the MNA molecule in the crystal.…”

Section: Electronic Transitions In the Mna Molecule In Solutions And mentioning

confidence: 99%

“…14 We succeeded with obtaining MNA single crystal thin plates of good optical quality suitable for recording polarized FT-IR spectra and for analysis of dichroic ratios of bands. Raman, incoherent inelastic neutron scattering (IINS), and electronic spectra of MNA crystalline layer as well as IR, Raman, and UV-Vis spectra of MNA solutions and of a deuterated 2-methyl-4-nitroaniline (DMNA) were also measured to collect complementary data.…”

Section: Introductionmentioning

confidence: 99%

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Spectroscopic, structural and theoretical studies of 2‐methyl‐4‐nitroaniline (MNA) crystal. Electronic transitions in IR

Okwieka

Szóstak

Misiaszek

et al. 2008

J Raman Spectroscopy

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Polarized FT-IR, Raman, neutron scattering (IINS), and UV-Vis-NIR spectra of 2-methyl-4-nitroaniline (MNA) crystal plates, powder, and solutions were measured in the 10-50 000 cm −1 range. The FT-IR spectrum of deuterated MNA (DMNA) in KBr pellet, the Raman spectrum of the DMNA powder as well as the EPR spectrum of the MNA powder were also recorded. Complete assignments of bands to normal vibrations have been proposed. Density functional theory (DFT) calculations of wavenumbers and potential energy distribution (PED) have been performed to strengthen the assignments. The analysis of vibrational and electronic spectra has revealed vibronic couplings in MNA molecules in solutions and in crystals. In the polarized FT-IR spectra of the crystal five unusually large bands are observed in MIR and NIR regions. Their origin is discussed in terms of N-H· · ·O, C-H· · ·O, C-H· · ·H-N hydrogen bonds, intermolecular charge transfers, electrostatic interactions, and ion radicals formation in the crystal. The role of a methyl group introduction to 4-nitroaniline is analyzed. The crystal structure of MNA at the room temperature was re-investigated.

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The revision of intermolecular interactions in 1,3‐dinitrobenzene crystal—the role of nitro groups in optical nonlinearity

Trzebiatowska

Piela

Misiaszek

et al. 2010

J Raman Spectroscopy

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Polarized Fourier transform-infrared (FT-IR) reflectance spectra and powder Raman spectra have been measured for 1,3-dinitrobenzene crystal in order to revise the assignments of bands by means of the oriented gas model reinforced with quantum chemical [density functional theory (DFT)] calculations. Longitudinal optical/transverse optical (LO-TO) splitting of some bands is observed indicating medium strong, long-range, dipole-dipole interactions. The analysis of overtones in the polarized FT-NIR spectra has allowed us to estimate the anharmonicity of vibrations in the crystal. The molecular motions of the nitro groups are analyzed on the basis of temperature-dependent polycrystalline IR spectra. Based on the values of the energy difference ( ν el ) between the forbidden A 1g →B 2u transition in the benzene molecule in the gas phase and the first electronic transition in 1,3-dinitrobenzene, it has been concluded that the intermolecular interactions are medium strong. The nitro group interactions are proposed to play the main role in the optical nonlinearity.

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Experimental and Theoretical Studies of Vibrational and Electronic Spectra of the Molecule and Crystal of p-Isopropylphenol

Cited by 16 publications

References 11 publications

Polymorphism of 2-nitroaniline studied by calorimetric (DSC), structural (X-ray diffraction) and spectroscopic (FT-IR, Raman, UV–Vis) methods

Polymorphism of 2-nitroaniline studied by calorimetric (DSC), structural (X-ray diffraction) and spectroscopic (FT-IR, Raman, UV–Vis) methods

Spectroscopic, structural and theoretical studies of 2‐methyl‐4‐nitroaniline (MNA) crystal. Electronic transitions in IR

The revision of intermolecular interactions in 1,3‐dinitrobenzene crystal—the role of nitro groups in optical nonlinearity

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