Molecular Electrostatic Potentials: An Effective Tool for the Elucidation of Biochemical Phenomena

Politzer, Peter; Laurence, Patricia R.; Jayasuriya, Keerthi

doi:10.2307/3430072

Cited by 140 publications

(150 citation statements)

References 34 publications

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“…Because electrostatic potential can be used as a measurement of thermodynamic, the electrostatic potentials at some particular sites in such a series of molecules are related to their interaction energies with B. Therefore, MEP is also used to correlate with the reaction mechanism and kinetics (Politzer et al, 1985). Figure 5 shows the MEP of ammonium salts calculated at B3LYP/6-311++G (2df, 2p) level.…”

Section: Effect Of Property Of Ammonium Salts On the Heterogeneous Rementioning

confidence: 99%

Differences in the reactivity of ammonium salts with methylamine

et al. 2012

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Abstract. The heterogeneous uptake of methylamine (MA) onto (NH 4 ) 2 SO 4 , NH 4 HSO 4 , NH 4 NO 3 and NH 4 Cl was investigated using a Knudsen cell reactor coupled to a quadrupole mass spectrometer, in situ Raman spectrometer and theoretical calculations. Exchange reactions were observed between MA and NH 4 NO 3 , (NH 4 ) 2 SO 4 , and NH 4 Cl were observed at 298 K. Simple acid-base reaction for MA was found taking place on NH 4 HSO 4 . CH 3 NH 3 NO 3 and CH 3 NH 3 Cl are not stable at low pressure and have higher dissociation vapor pressure than methylammonium sulfate. The observed uptake coefficients of MA on (NH 4 ) 2 SO 4 , NH 4 HSO 4 , NH 4 NO 3 and NH 4 Cl at 298 K were measured to be 6.30±1.03×10 −3 , 1.78±0.36×10 −2 , 8.79±1.99×10 −3 and 2.29±0.28×10 −3 , respectively. A linear free energy relationship was found for the heterogeneous reactions between MA and NH 4 Cl, (NH 4 ) 2 SO 4 and NH 4 NO 3 . Namely, the natural logarithm of uptake coefficients of MA on these ammonium salts is linearly related to the electrostatic potential of the H atom in the NH + 4 group.

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Section: Effect Of Property Of Ammonium Salts On the Heterogeneous Rementioning

confidence: 99%

Differences in the reactivity of ammonium salts with methylamine

et al. 2012

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“…153. Alternatively, one might also consider molecular electrostatic potential (MEP) maps 154 as a treatment for visually examining non-covalent interactions. Akin to directly observing the electron density, while MEPs ably describe strong electrostatic interactions such as those present in halogen and hydrogen bonds, [155][156][157][158] they lack the sensitivity (or can even be misleading) for interpreting weaker interactions (see, e.g., Ref.…”

Section: Visualization Toolsmentioning

confidence: 99%

Perspective: Found in translation: Quantum chemical tools for grasping non-covalent interactions

Pastorczak¹,

Corminbœuf²

2017

The Journal of Chemical Physics

111

102

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Today's quantum chemistry methods are extremely powerful but rely upon complex quantities such as the massively multidimensional wavefunction or even the simpler electron density. Consequently, chemical insight and a chemist's intuition are often lost in this complexity leaving the results obtained difficult to rationalize. To handle this overabundance of information, computational chemists have developed tools and methodologies that assist in composing a more intuitive picture that permits better understanding of the intricacies of chemical behavior. In particular, the fundamental comprehension of phenomena governed by non-covalent interactions is not easily achieved in terms of either the total wavefunction or the total electron density, but can be accomplished using more informative quantities. This perspective provides an overview of these tools and methods that have been specifically developed or used to analyze, identify, quantify, and visualize non-covalent interactions. These include the quantitative energy decomposition analysis schemes and the more qualitative class of approaches such as the Non-covalent Interaction index, the Density Overlap Region Indicator, or quantum theory of atoms in molecules. Aside from the enhanced knowledge gained from these schemes, their strengths, limitations, as well as a roadmap for expanding their capabilities are emphasized. ©2017Author(s

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“…A multipole expansion is a computationally convenient single center formation that allows one to quantitatively compute the degree to which a positive or negative charge is attracted to or repelled by the molecule that is being represented by the multipole expansion [22]. In the contour map, the regions with red colors are regarded as the most electronegative (electrophilic) regions and the regions with blue colours are the most positive (nucleophilic) regions.…”

Section: Molecular Electrostatic Potentialmentioning

confidence: 99%

Synthesis, Spectral and Computational Studies of some 2-(2-(3-Methyl-2,4-Diphenyl-3-Azabicyclo[3.3.1]Nonan-9-Ylidene)Hydrazinyl)Benzo[d]Thiazole Derivatives

Sundararajan

Rajaraman

Bharanidharan

et al. 2015

ILCPA

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ABSTRACT. A series of some 2-(2-(3-methyl-2,4-diphenyl-3-azabicyclo[3.3.1]nonan-9-ylidene)hydrazinyl)benzo[d]thiazole derivatives 11-14 have been synthesized using acetic acid as the catalyst. All the synthesized compounds were characterized by FT-IR, 1 H 13 C NMR and HSQC spectral analysis. The molecular modelling was carried out for compound 11 by Gaussian 03W package and its HOMO-LUMO, Mulliken atomic charges, Molecular electrostatic potential (MEP), Hyperpolarizability, Thermodynamic propeties and Natural bond orbital (NBO) analysis were discussed.

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Molecular Electrostatic Potentials: An Effective Tool for the Elucidation of Biochemical Phenomena

Cited by 140 publications

References 34 publications

Differences in the reactivity of ammonium salts with methylamine

Differences in the reactivity of ammonium salts with methylamine

Perspective: Found in translation: Quantum chemical tools for grasping non-covalent interactions

Synthesis, Spectral and Computational Studies of some 2-(2-(3-Methyl-2,4-Diphenyl-3-Azabicyclo[3.3.1]Nonan-9-Ylidene)Hydrazinyl)Benzo[d]Thiazole Derivatives

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