Dissociation energy of the benzenewater van der Waals complex

Cheng, Bing‐Ming; Grover, J. R.; Walters, E. A.

doi:10.1016/0009-2614(94)01363-z

Cited by 103 publications

(87 citation statements)

References 31 publications

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“…5,6) However, typical CH/p complexes such as benzene-methane [7][8][9] have been shown primarily of dispersion interactions based on high-level ab initio calculations. The interaction energies were also consistent with the experimental binding energy D o of benzene-X (Xϭmethane, 10) ethylene and acetylene, 26) and benzene 27,28) ) as CH/p complexes and benzene-XH 2 (XϭN 29) and O [30][31][32] ) as the T-shape form of hydrogen bonds. Both the calculated and experimental binding energies in the weak interaction showed a linear correlation, as shown in Fig.…”

Section: Results and Disscussion Relation Between Interaction Energy supporting

confidence: 82%

Properties of the Solute-Stationary Liquid Interactions in Gas Liquid Chromatography

Kawaki

2008

CHEMICAL & PHARMACEUTICAL BULLETIN

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Noncovalent interactions are very important in molecular recognition of biochemistry, molecular crystals, [1][2][3] and hostguest complexes. 4) In addition, they play a key role in determining the molecular orientation in molecular assemblies. The weak interaction between the C-H bond and the aromatic p system called the CH/p interaction, 5) has been determined to be a primary contributor to the electrostatic and charge-transfer terms 5,6) based on primary ab initio calculations using a small basis set. In recent years, high-level ab initio calculations of the typical CH/p complex have shown that dispersion is a major source of attraction.7-9) MP2 interaction energy depends strongly on the basis set and small basis sets (6-31G*, 6-311G** and cc-pVDZ) greatly underestimate the attraction. Therefore, MP2/cc-pVXZ (XϭT or Q) or MP2/aug-cc-pVXZ (XϭD or T) level calculations are necessary for quantitative evaluation of the dispersion energy.10) The estimated CCSD(T) interaction energy for a methane-benzene complex as an example of a typical CH/p interaction at the basis set limit (D e ) was reported to be Ϫ1. 43 ). Furthermore, DEF calculations were discussed using BLYP, B3LYP, PW91 and PBE functions were determined to be in appropriate for the quantitative evaluation of the CH/p interaction energy.12-14) The calculated energy E CCSD(T)(limit) was determined to be appropriate for a quantitative evaluation of the CH/p interaction.In the solute-staitonary liquid interaction of gas liquid chromatography, the entropy changes DDS s o of dissolution were determined to be correlated to the descriptor s M in order to evaluate a physical adsorption using Eyring's model. 15,16) These findings supported the fact that van der Waals interactions were responsible for the formation CH/p complexes between C-H bond of squalane as the stationary liquid and the aromatic p system of the solute. Herein, we discuss the physical origin of the microscopic conditions under which the descriptor s M is correlated to the CH/p interaction energy introduced into the high-level ab initio calculations. ExperimentalRelative Retention Value log g g The log g defined by Eq. 1. Where t R (A) and t R (B) are the retention times of the reference and substituted benzenes, respectively. DH s o and DS s o denote the enthalpy and entropy of dissolution of A and B. All data for log g and the thermodynamic parameters were cited in references, [18][19][20] and the regression analyses were carried out using the statistical program. 21)Descriptors s s M and s s es for Regression Analysis The descriptor s M was derived from the Eyring's method: The activated translational entropy change DDS † ABC for Eyring's equation 15) is given by the following equation, when there is the interaction between the solutes (A and B are the reference and its derivatives) and the non-polar stationary liquid (where C is constant).Where R, k, T and h are the gas constant, Boltzmann's constant, absolute temperature and Plank's constant, respectively.When T is constant, Eq. 5 is given ...

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Section: Results and Disscussion Relation Between Interaction Energy supporting

confidence: 82%

Properties of the Solute-Stationary Liquid Interactions in Gas Liquid Chromatography

Kawaki

2008

CHEMICAL & PHARMACEUTICAL BULLETIN

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“…This is consistent with the observation that the interaction between water molecules is greater than that between benzene and water molecules (the estimated D o values of the W 2 and BW 1 dimers are 3.6 and 2.2 kcal/mol, respectively [37,38]). Nonetheless, the presence of the benzene molecule can induce signi®cant changes in the OH stretch spectra of the water clusters [30±32, 35].…”

Section: Introductionsupporting

confidence: 89%

OH stretch IR spectra of (H 2 O) 3 and benzene-(H 2 O) 3

Fredericks

Pedulla

Jordan

et al. 1997

Theoretical Chemistry Accounts: Theory, Computation, and Modeli

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“…26,[42][43][44] Assigning the orientations of hydrogen fluoride, water, and dihydrogen sulfide relative to the benzene ring was more contentious, as the vibrationally averaged structures observed in experimental studies differ significantly from the equilibrium structures obtained ab initio. 10,[13][14][15][16][17][18][19][20][29][30][31][32][33][34]45 In all cases, however, the vibrationally averaged structures are more symmetric than their equilibrium counterparts and, therefore, provide a more convenient starting point for subsequent potential energy curve (PEC) mapping. The vibrationally averaged structure of the hydrogen fluoride complex possesses C 6V symmetry, with the electropositive proton of HF pointing toward the center of the benzene ring.…”

Section: Methods Sectionmentioning

confidence: 99%

A Systematic CCSD(T) Study of Long-Range and Noncovalent Interactions between Benzene and a Series of First- and Second-Row Hydrides and Rare Gas Atoms

Crittenden

2009

J. Phys. Chem. A

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Binding energies, potential energy curves, and equilibrium intermonomer distances describing the interaction between benzene and a series of first-and second-row hydrides and rare gas atoms are calculated using coupled-cluster theory with single, double, and perturbative triple excitations (CCSD(T)) in conjunction with a large augmented quadruple-basis set (aug-cc-pVQZ). These benchmark results are accurate to within one eighth of 1 kcal/mol and, as such, provide a reliable foundation for the development and testing of more approximate methods for calculating long-range and noncovalent interactions.

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Dissociation energy of the benzenewater van der Waals complex

Cited by 103 publications

References 31 publications

Properties of the Solute-Stationary Liquid Interactions in Gas Liquid Chromatography

Properties of the Solute-Stationary Liquid Interactions in Gas Liquid Chromatography

OH stretch IR spectra of (H 2 O) 3 and benzene-(H 2 O) 3

A Systematic CCSD(T) Study of Long-Range and Noncovalent Interactions between Benzene and a Series of First- and Second-Row Hydrides and Rare Gas Atoms

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