Many-body potential for molecular interactions

Howard, Allison E.; Singh, U. Chandra; Billeter, Martin; Kollman, Peter A.

doi:10.1021/ja00229a009

Cited by 84 publications

(59 citation statements)

References 0 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Unfortunately, very few experimental studies conducted over past several decades were attempted to measure this quantity [18][19][20][21]. Although, extensive computational works [22][23][24][25][26][27][28][29][30][31][32][33][34][35] were done on conformational structures of crown ethers and their interaction with various metal ions either in gas phase or in solution, they were limited to the discrete type of interaction, i.e., interaction of single crown ether with a series of metal ions. But, the variation of binding enthalpy of metal ion with crown ethers cavity size was not studied.…”

Section: Introductionmentioning

confidence: 99%

Preferential interaction of charged alkali metal ions (guest) within a narrow cavity of cyclic crown ethers (neutral host): A quantum chemical investigation

Boda²,

Ali³

2010

Journal of Molecular Structure: THEOCHEM

View full text Add to dashboard Cite

Section: Introductionmentioning

confidence: 99%

Preferential interaction of charged alkali metal ions (guest) within a narrow cavity of cyclic crown ethers (neutral host): A quantum chemical investigation

Boda²,

Ali³

2010

Journal of Molecular Structure: THEOCHEM

View full text Add to dashboard Cite

“…At the same time, Howard and Kollman have carried out a related ab initio study of the reaction of HS" and formamide (14). In contrast to their results for HO" with formamide (13), an iondipole complex rather than the tetrahedral adduct was found as an energy minimum.…”

Section: Ch3coci Asubiojo and Braumanmentioning

confidence: 96%

“…However, recent experimental (2-10) and theoretical (11)(12)(13)(14)(15)(16)(17) studies have found the situation in the gas phase to be intriguingly complex with the possibility of the tetrahedral species as a transition state, the intervention of ion-dipole complexes, 2, as intermediates, and energy profiles featuring one, two or three minima. The gas-phase displacement reactions may also be accompanied by competing proton transfer and SJJ2 (bimolecular substitution) processes that are not observed in solution.…”

mentioning

confidence: 99%

Computational Investigations of Organic Reaction Mechanisms

Jorgensen

Blake

Madura

et al. 1987

ACS Symposium Series

View full text Add to dashboard Cite

Ab initio molecular orbital calculations are being used to study the reactions of anionic nucleophiles with carbonyl compounds in the gas phase. A rich variety of energy surfaces is found as shown here for reactions of hydroxide ion with methyl formate and formaldehyde, chloride ion with formyl and acetyl chloride, and fluoride ion with formyl fluoride.Extension of these investigations to determine the influence of solvation on the energy profiles is also underway; the statistical mechanics approach is outlined and illustrated by results from Monte Carlo simulations for the addition of hydroxide ion to formaldehyde in water.

show abstract

“…In the induced-dipole approach, [17][18][19][20] atomic polarizabilities are assigned to the interaction sites, typically located on, but not limited to, atomic centers, from which induced point dipoles, representing the total electric field of the system, are obtained. 21 A commonly used method to assign atomic polarizabilities is the dipole interaction model (DIM) popularized by Applequist et al 22 and extended by Thole 23 to incorporate short-range damping functions.…”

Section: Introductionmentioning

confidence: 99%

Quantum mechanical force field for water with explicit electronic polarization

Han

Mazack

Zhang

et al. 2013

The Journal of Chemical Physics

View full text Add to dashboard Cite

A quantum mechanical force field (QMFF) for water is described. Unlike traditional approaches that use quantum mechanical results and experimental data to parameterize empirical potential energy functions, the present QMFF uses a quantum mechanical framework to represent intramolecular and intermolecular interactions in an entire condensed-phase system. In particular, the internal energy terms used in molecular mechanics are replaced by a quantum mechanical formalism that naturally includes electronic polarization due to intermolecular interactions and its effects on the force constants of the intramolecular force field. As a quantum mechanical force field, both intermolecular interactions and the Hamiltonian describing the individual molecular fragments can be parameterized to strive for accuracy and computational efficiency. In this work, we introduce a polarizable molecular orbital model Hamiltonian for water and for oxygen-and hydrogen-containing compounds, whereas the electrostatic potential responsible for intermolecular interactions in the liquid and in solution is modeled by a three-point charge representation that realistically reproduces the total molecular dipole moment and the local hybridization contributions. The present QMFF for water, which is called the XP3P (explicit polarization with three-point-charge potential) model, is suitable for modeling both gas-phase clusters and liquid water. The paper demonstrates the performance of the XP3P model for water and proton clusters and the properties of the pure liquid from about 900 × 10 6 self-consistent-field calculations on a periodic system consisting of 267 water molecules. The unusual dipole derivative behavior of water, which is incorrectly modeled in molecular mechanics, is naturally reproduced as a result of an electronic structural treatment of chemical bonding by XP3P. We anticipate that the XP3P model will be useful for studying proton transport in solution and solid phases as well as across biological ion channels through membranes. © 2013 AIP Publishing LLC.

show abstract

Many-body potential for molecular interactions

Cited by 84 publications

References 0 publications

Preferential interaction of charged alkali metal ions (guest) within a narrow cavity of cyclic crown ethers (neutral host): A quantum chemical investigation

Preferential interaction of charged alkali metal ions (guest) within a narrow cavity of cyclic crown ethers (neutral host): A quantum chemical investigation

Computational Investigations of Organic Reaction Mechanisms

Quantum mechanical force field for water with explicit electronic polarization

Contact Info

Product

Resources

About