A matrix isolation study of the benzene-water interaction

Engdahl, Anders; Nelander, Bengt

doi:10.1021/j100259a031

Cited by 143 publications

(117 citation statements)

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“…9 and 10 will not lead to expectation of high directional selectivity of the X-H(X) ... T bond. This has also been concluded from ab initio model studies of isolated H20-C6H6 (25, 27, 30, 3 1, 34-37), NH3-C6H6 (30, 3 1, 34,36), HF-C,H6 (3 1, 33,36) and other such pairs as well as from the limited number of experimental studies of such pairs (22,23,25,27). While the results differ in the details, the consensus for the H,O-C6H6 complex, which has received the most attention, appears to be that the FIG.…”

Section: Tetraphenylborates Of Cations Without H(n)mentioning

confidence: 54%

“…Types of X-H. ...rr bonds (X = N, 0 ) In the crystal structures of the TBs in Table 1 the N atom may be bonded to 1 4 atoms; some of the structures (12,14,15) contain more than one cation nitrogen; and in yet others (5,12,15,18,22) In the L type situation the oxygen of the water molecule is 3-coordinate, i.e. the N-H(N) vector approximately bisects the H-0-H angle and thus also the angle between the two lone electron pairs on the 0 atom.…”

Section: Tetraphenylborates Of Cations Without H(n)mentioning

confidence: 99%

“…The deviations of these points from the regression line are roughly proportional to the H deficit. This leaves the monohydrates E2PiTBw (5), GTBw (12), AdTBw (IS), 3BnTBw (18), ImEw (22), and the monosolvated 7 and 8, as well as the question, can a criterion of the tendency to solvation of the TBs be formulated?…”

Section: Volume Relationships and Solvationmentioning

confidence: 99%

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Crystal chemistry of tetraradial species. Part 4. Hydrogen bonding to aromatic π systems: crystal structures of fifteen tetraphenylborates with organic ammonium cations

Bakshi¹,

Linden²,

Vincent³

et al. 1994

Can. J. Chem.

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The aim of this investigation is to provide a classification and examples of N—H …π (and also O—H …π) bonds to the aromatic π systems in organic ammonium tetraphenylborates that would serve as reference for X—H …π(arene) bonds in general. To this end the crystal structures of the tetraphenylborates of the following cations have been determined: Me3NH+, Et3NH+, quinuclidinium, DabcoH+, Et(iso-Pr)2NH+ (monohydrate), (Ph3B)NH[—(CH2)2—]2NHMe+ (Me2CO solvate), Me2NH2+ (MeCN and Et2CO solvates), Et2NH2+, (iso-Pr)2NH2+, azoniacycloheptane, guanidinium (monohydrate), MeNH3+, EtNH3+, and 1-adamantammonium (monohydrate). These structures contain a variety of normal, bifurcated, and trifurcated N—H …π bonds as well as normal O—H …π bonds to the phenyl groups of the anion. The X—H …π bonds will form whenever opportunity arises, even though the result may be unfavourable bonding geometry. Branched bonds and orientational disorder represent compromise solutions in situations where the H(X) hydrogens are presented with competing phenyl acceptors or where the general organization of the crystal structure offers unfavourable bonding conditions to these hydrogens. The distributions of the distances from X or H(X) to the centre of the phenyl-ring skeleton are analyzed in detail, as are also those of the mean X … C and H(X)… C distances to the ring carbons.

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Section: Tetraphenylborates Of Cations Without H(n)mentioning

confidence: 54%

Section: Tetraphenylborates Of Cations Without H(n)mentioning

confidence: 99%

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Crystal chemistry of tetraradial species. Part 4. Hydrogen bonding to aromatic π systems: crystal structures of fifteen tetraphenylborates with organic ammonium cations

Bakshi¹,

Linden²,

Vincent³

et al. 1994

Can. J. Chem.

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“…Hydration of phenol has been studied as a natural first step to understand hydrogen bond which represents solute-solvent interaction in aqueous solutions of organic acids. For this reason the interaction between phenol and water is the subject of several experimental [44][45][46] and theoretical [47][48][49][50] studies. There are three stable structures for phenol-(H 2 O) 2 in ground state: two open structures and one ring structure.…”

Section: Introductionmentioning

confidence: 99%

Hydrogen Bonding Dynamics of Phenol-(H₂O)₂Cluster in the Electronic Excited State: a DFT/TDDFT Study

Wang¹,

Hao²,

Wang³

et al. 2011

Journal of the Korean Chemical Society

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ABSTRACT. The time-dependent density functional theory (TDDFT) method has been carried out to investigate the excitedstate hydrogen-bonding dynamics of phenol-(H2O)2 complex. The geometric structures and infrared (IR) spectra in ground state and different electronically excited states (S1 and T1) of the hydrogen-bonded complex have been calculated using the density functional theory (DFT) and TDDFT method. A ring of three hydrogen bonds is formed between phenol and two water molecules. We have demonstrated that the intermolecular hydrogen bond O1-H2···O3-H of the three hydrogen bonds is strengthened in S1 and T1 states. In contrast, the hydrogen bond O5-H6···O1-H is weakened in S1 and T1 states. These results are obtained by theoretically monitoring the changes of the bond lengths of the hydrogen bonds and hydrogen-bonding groups in different electronic states. The hydrogen bond O1-H2···O3-H strengthening in both the S1 and T1 states is confirmed by the calculated stretching vibrational mode of O-H (phenol) being red-shifted upon photoexcitation. The hydrogen bond strengthening and weakening behavior in electronically excited states may exist in other ring structures of phenol-(H2O)n.

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“…Attention has also been paid to the water-dimer isotopomers; for example in order to enhance the amount of observed information [3][4][5][6] or to investigate differences [7] be tween H-and D-bonded water dimers. In the latter case a preference of D-bonded species was found as a special case of the D-bond preference [8][9][10] in the systems of HOD.B and DOH.B (the Buckingham-Liu rule [8]). Hence, the dimer3 HOD.OHD is lower [7] in energy than its isomer DOH.OHD.…”

Section: Introductionmentioning

confidence: 99%

A Configurational Contribution to the Heat Capacity of Gaseous(HDO)₂

Slanina¹

1991

Zeitschrift Für Naturforschung A

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Dedicated to Dr. Karl Heinzinger on the occasion of his 60 th birthday.(HDO)2 can form two isomeric species, HOD.OHD and DOH.OHD. The species are studied in terms of the Bopp-Jancsö-Heinzinger potential. The deuterium-bonded structure is stabilized in zero-point vibrational energy by about 0.77 kJ moP1 over the hydrogen-bonded one. In gas-phase the exactly equal stability of both structures would however be reached at a temperature of 638 K. The thermodynamic functions of HOD.OHD and DOH.OHD are different and, moreover, they essentially differ from the (overall) functions belonging to the equilibrium mixture of both structures (which is understood as one pseudospecies). For the heat capacity at constant pressure it is shown that a maximum of the difference between the pseudospecies' overall value and the HOD.OHD value appears at a temperature of about 39 K, amounting to some 4.6 J K-1mol_1.

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A matrix isolation study of the benzene-water interaction

Cited by 143 publications

References 1 publication

Crystal chemistry of tetraradial species. Part 4. Hydrogen bonding to aromatic π systems: crystal structures of fifteen tetraphenylborates with organic ammonium cations

Crystal chemistry of tetraradial species. Part 4. Hydrogen bonding to aromatic π systems: crystal structures of fifteen tetraphenylborates with organic ammonium cations

Hydrogen Bonding Dynamics of Phenol-(H₂O)₂Cluster in the Electronic Excited State: a DFT/TDDFT Study

A Configurational Contribution to the Heat Capacity of Gaseous(HDO)₂

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A matrix isolation study of the benzene-water interaction

Cited by 143 publications

References 1 publication

Crystal chemistry of tetraradial species. Part 4. Hydrogen bonding to aromatic π systems: crystal structures of fifteen tetraphenylborates with organic ammonium cations

Crystal chemistry of tetraradial species. Part 4. Hydrogen bonding to aromatic π systems: crystal structures of fifteen tetraphenylborates with organic ammonium cations

Hydrogen Bonding Dynamics of Phenol-(H2O)2Cluster in the Electronic Excited State: a DFT/TDDFT Study

A Configurational Contribution to the Heat Capacity of Gaseous(HDO)2

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Hydrogen Bonding Dynamics of Phenol-(H₂O)₂Cluster in the Electronic Excited State: a DFT/TDDFT Study

A Configurational Contribution to the Heat Capacity of Gaseous(HDO)₂