Rotationally Resolved Electronic Spectra of 1,2-Dimethoxybenzene and the 1,2-Dimethoxybenzene−Water Complex

Yi, John T.; Ribblett, Jason W.; Pratt, David W.

doi:10.1021/jp053254l

Cited by 38 publications

(65 citation statements)

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“…A competition between O-H/O and O-H/p docking sites has recently been reported for several hydrogen bonded complexes. [22][23][24][25] The O-H/p docking is slightly more favored in supersonic jet expansions as compared with the O-H/O docking in the MeOH-anisole complex. 23 However, O-H/O docking is preferred in the phenol-anisole and water-1,2-dimethoxybenzene.…”

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“…23 However, O-H/O docking is preferred in the phenol-anisole and water-1,2-dimethoxybenzene. 24,25 There are various ways where TFE can interact with CMP under consideration. One sort of interaction consists an O-H/p hydrogen bond in which the proton donating OH group approaches to the p system of the C]C group: (1) TFE reaches the C]C group on the same side as Cl in gauche-CMP (Fig.…”

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Weak hydrogen bonding competition between O–H⋯π and O–H⋯Cl

et al. 2017

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The weak intermolecular interaction between 2,2,2-trifluoroethanol (TFE) and 3-chloro-2-methyl-1-propene (CMP) has been investigated by gas phase FTIR spectroscopy and DFT calculations. CMP offers two hydrogen bond docking sites to the hydrogen bond donor: the chlorine atom (O-H/Cl) and the C]C p electron system (O-H/p). DFT calculations suggest that MeOH approaches CMP in five different orientations. The structural, energetic, and spectroscopic parameters of the most stable structures in each orientation were studied, and their binding energies range from À25.5 to À19.5 kJ mol À1. The docking to the p system is at least 1 kJ mol À1 more favored than the docking to the chlorine atom. The equilibrium constant for complexation (2.3 Â 10 À2 ) was determined from the experimental and calculated intensity of the OH-stretching transition. The Gibbs free energy of formation was found to be 9.3 kJ mol À1. The nature of the non-covalent interaction was analyzed with the atoms in molecules (AIM) method.

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Weak hydrogen bonding competition between O–H⋯π and O–H⋯Cl

et al. 2017

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“…In the LIF spectrum, band a is located at 89 cm Õ1 higher frequency from band m2, which is similar to that of DMBÍ(H 2 O) 1 with respect to bare DMB (127 cm Õ1 ). 98 In DMBÍ(H 2 O) 1 , the water molecule is bound to the O atoms of the methoxy groups via two OÍH£O hydrogen-bonds. Thus, in the species of band a the OH groups of the water molecule are also bonded to the O atoms next to the benzene rings.…”

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Study on the Structure and Vibrational Dynamics of Functional Molecules and Molecular Clusters by Double Resonance Vibrational Spectroscopy

Ebata¹

2009

Bulletin of the Chemical Society of Japan

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Structure and dynamics of gas-phase molecules and their clusters formed in a supersonic jet has been a great interest to many researchers. Studies on these simple systems provide us with the fundamental concept of many physical and chemical phenomena observed in bulk systems. These studies are also important for the verification of theoretical prediction and quantum chemical calculations. Especially molecular clusters have been thought to be a good model for molecular level understanding of intermolecular interaction and relaxation in condensed phase. However, until the beginning of 1990, studies of molecular clusters mainly concentrated on electronic spectroscopy and very few studies were reported for vibrational spectroscopy. On the other hand, vibrational spectroscopy is essential in condensed phase, and there has been a gap between cluster science and condensed phase science. In 1993 we first reported infrared (IR)Í ultraviolet (UV) double resonance spectroscopy of the OH stretching vibration of phenol and its hydrated clusters in a supersonic jet. The observed vibrational spectra showed a characteristic feature of the H-bonding, that is a larger frequency shift as well as broadening of the OH stretching band, and the structures were unambiguously determined with the aid of quantum chemical calculation. It is not too much to say that the combination of double resonance vibrational spectroscopy and quantum chemical calculation has become a very popular method in cluster science. In this paper, we describe various double resonance vibrational spectroscopies in frequency domain. Typical examples of application are shown; determination of H-bonded clusters of benzonitrile, conformer selective vibrational spectroscopy for L-phenylalanine and its hydrated cluster, and study of the encapsulation structure of guest atom and molecules by functional molecules, calixarene and crown ether. Finally, time-domain studies for the dynamics of the vibrations are described. Picosecond IRÍUV pumpÍprobe spectroscopy is applied to study the vibrational energy relaxation (VER) of the OH stretching vibration of isolated aromatic molecules and the H-bonded clusters.

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“…[2][3][4][5] Bernstein applied a one color resonant two photon ionization (1C-R2PI) method to reveal several vibrational bands in the S 1 state, and the band origin was determined to be 35738.1 cm -1 . 2 Pratt determined the molecular structure of ODMB using high resolution laser induced fluorescence spectroscopy and MP2 calculation.…”

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Vibrational Spectrum of o‐Dimethoxybenzene in the S₁ and D₀ States

Huang¹,

Zeng

Huang

2008

Chin. J. Chem.

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The optimized molecular geometries of o-dimethoxybenzene (ODMB) in the S 0 state were predicted by ab initio and density functional theory calculations. Its vibrational spectra in the S 1 and D 0 states were studied by one color resonant two photon ionization (1C-R2PI) and mass analyzed threshold ionization (MATI) experiments. The results indicated that trans rotamer was most stable. Only one rotamer of ODMB was detected by the 1C-R2PI spectra, and its band origin was (35750±2) cm -1 , its ionization energy was (61617±5) cm -1 . Most of the observed vibrations in the D 0 state resulted from the in-plane ring and substituent sensitive modes.

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Rotationally Resolved Electronic Spectra of 1,2-Dimethoxybenzene and the 1,2-Dimethoxybenzene−Water Complex

Cited by 38 publications

References 32 publications

Weak hydrogen bonding competition between O–H⋯π and O–H⋯Cl

Weak hydrogen bonding competition between O–H⋯π and O–H⋯Cl

Study on the Structure and Vibrational Dynamics of Functional Molecules and Molecular Clusters by Double Resonance Vibrational Spectroscopy

Vibrational Spectrum of o‐Dimethoxybenzene in the S₁ and D₀ States

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Rotationally Resolved Electronic Spectra of 1,2-Dimethoxybenzene and the 1,2-Dimethoxybenzene−Water Complex

Cited by 38 publications

References 32 publications

Weak hydrogen bonding competition between O–H⋯π and O–H⋯Cl

Weak hydrogen bonding competition between O–H⋯π and O–H⋯Cl

Study on the Structure and Vibrational Dynamics of Functional Molecules and Molecular Clusters by Double Resonance Vibrational Spectroscopy

Vibrational Spectrum of o‐Dimethoxybenzene in the S1 and D0 States

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Vibrational Spectrum of o‐Dimethoxybenzene in the S₁ and D₀ States