Indole−H2O in the Gas Phase. Structures, Barriers to Internal Motion, and S1 ← S0 Transition Moment Orientation. Solvent Reorganization in the Electronically Excited State

Korter, Timothy M.; Pratt, David W.; Küpper, Jochen

doi:10.1021/jp982456x

Cited by 90 publications

(113 citation statements)

References 25 publications

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“…In the np Ã excited state, the hydrated structure was revealed to be completely modified. Such changes in the hydrated structures in the np Ã state are in accordancewith the established fact that hydrogen bonds are largelydestabilized under np Ã excitations [43,[156][157][158]. The amino group of the enol tautomer of cytosine is found to be more pyramidal than the keto-N1H tautomer, while it shows a lower degree of pyramidization than the keto-N3H tautomer in the ground state.…”

Section: Excited-state Geometries Of Nucleic Acid Basessupporting

confidence: 80%

“…The investigation of polyhydration of adenine, uracil, thymine and cytosine with 11-16 water molecules in the ground state shows significant geometrical deformation of bases [40][41][42]. Korter et al [43] have performed an experimental investigation on the interaction of a water molecule with the N-H site of indole, which could be considered as a simplified model of a DNA base, in the ground and the lowest singlet excited state, and found that, consequent to electronic excitation, the position and orientation of the water molecule were changed with respect to the ground state.…”

Section: Introductionmentioning

confidence: 99%

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Electronic‐Excited‐State Structures and Properties of Hydrated DNA Bases and Base Pairs

Shukla¹,

Leszczyński²

2010

Hydrogen Bonding and Transfer in the Excited State

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Computational chemistry methods have been established as an attractive and reliable alternative to the costly and time-consuming experiments used to determine structures, properties and reactivities of molecular species. Although the modelling of the exact environmental conditions at the high theoretical level is still very expensive and may not be possible in several cases, computational methods are capable of providing reliable predictions in many ways, which can be useful to experimentalists and to the general scientific community [1,2]. Theoretical methods are especially attractive in areas such as the determination of excitedstate geometries of complex molecules, where experiments are not yet possible. Another example of the role of computational studies is the quantitative prediction of amino group pyramidalization of nucleic acid bases. The neutron diffraction study of adenine crystals has suggested a non-planar amino group [3]. Using the ab initio quantum chemical method, the amino groups of bases were suggested to be non-planar more than a decade ago [4,5]. However, only recently, an experimental method has verified such non-planarity in the gas phase of adenine and cytosine, using the measurement of the vibrational transition moment angles [6]. We strongly believe that theoretical and experimental methods are complementary to each other, and a judicious decision is needed for their efficient applications to determine the structures and properties of different systems.Hydrogen bonding is ubiquitous. It plays an important role in different aspects of all living organisms. Hydrogen bonds can be classified as weak, moderate and strong, depending upon their energies [7]. Hydrogen

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Section: Excited-state Geometries Of Nucleic Acid Basessupporting

confidence: 80%

Section: Introductionmentioning

confidence: 99%

Electronic‐Excited‐State Structures and Properties of Hydrated DNA Bases and Base Pairs

Shukla¹,

Leszczyński²

2010

Hydrogen Bonding and Transfer in the Excited State

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“…This is the case, for example, of the indole±water complex. [1,2] Aliphatic ethers are not chromophores, therefore the use of LIF is not suitable to study their complexes with water. This is probably the reason why only pure rotational spectra has been reported for just a few of these systems.…”

Section: Introductionmentioning

confidence: 99%

Interactions Between Organic Molecules and Water: Rotational Spectrum of the 1:1 Oxetane–Water complex

Ottaviani

Giuliano

Velino

et al. 2004

Chemistry A European J

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The 1:1 molecular complex between oxetane and water has been investigated by using free-jet millimeter-wave spectroscopy. The rotational spectra of five isotopomers (with H(2)O, D(2)O, DOH, HOD and H(2) (18)O) have been assigned. Partial r(0) and r(s) structures of the complex have been derived. The water moiety lies in the plane of symmetry of oxetane, with the "free" hydrogen E with respect to the ring. The oxetane ring appears to be slightly nonplanar, with the C(beta) carbon tilted on the opposite side of the water unity. The three atoms involved in the hydrogen bond adopt a linear arrangement with an O(ring).H distance of about 1.86 A, and the angle between the COC bisector and the O(ring).H bond being congruent with 106 degrees. Additionally, quantum-chemical calculations for the complex were performed and were found to be in agreement with the experimental results.

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“…We focus on two water-containing systems here, pDFBW [61] and IW [51]. Figure 13 shows the high resolution electronic spectrum of the pDFBW complex.…”

Section: A5 Water Complexesmentioning

confidence: 99%

Structures, charge distributions, and dynamical properties of weakly bound complexes of aromatic molecules in their ground and electronically excited states

Kang¹,

Pratt²

2005

International Reviews in Physical Chemistry

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Abstract.Complexes or clusters are non-covalently bound assemblies of two or more molecules that are held together by hydrogen bonding, van der Waals interactions, and other weak forces. The derived values of the rotational constants can be used to determine the structures of such species, in both their ground and electronically excited states. Some species exhibit different structures in the two states, owing to photon-induced changes in their electronic distributions. Evidence for the motion of one species relative to another along some intermolecular coordinate also is observed in some cases. We describe the application of these techniques to nitrogen and water complexes of p-difluorobenzene and Ar and water complexes of indole and azaindole, as models of hydrophobic and hydrophilic interactions. These studies have provided detailed information about how the electronic charge distributions of the species interact, how the structures of the individual species are modified when they interact, and how the properties of the complex are different from its component parts.iv

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Indole−H₂O in the Gas Phase. Structures, Barriers to Internal Motion, and S₁ ← S₀ Transition Moment Orientation. Solvent Reorganization in the Electronically Excited State

Cited by 90 publications

References 25 publications

Electronic‐Excited‐State Structures and Properties of Hydrated DNA Bases and Base Pairs

Electronic‐Excited‐State Structures and Properties of Hydrated DNA Bases and Base Pairs

Interactions Between Organic Molecules and Water: Rotational Spectrum of the 1:1 Oxetane–Water complex

Structures, charge distributions, and dynamical properties of weakly bound complexes of aromatic molecules in their ground and electronically excited states

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