SynOptics Communications Inc.

The cation coordination of the bis(trifluoromethanesulfone)imide (TFSI) anion (CF3SO2)2N- has been studied using the molecular electrostatic potential (MESP) topography as a tool. The critical poin...

Ab initio structure and vibrational frequencies of (cf3so2)2n-li+ ion pairs

The complementary "lock and key" patterns of weakly interacting molecules are explored by mapping the topography of respective molecular electrostatic potentials (MESP). A new model, viz., electrostatic potential for intermolecular complexation (EPIC), which incorporates such MESP features, has been employed for studying interactions between DNA base pairs. A wide variety of pairs of bases involving adenine (A), guanine (G), and cytosine (C) are chosen as test cases. The interaction energy within the EPIC model is expressed as (½){∑VA,iqB,i + ∑VB,iqA,i}, where VA,i is the MESP value due to A at the ith atom of molecule B and qB,i is the MESP-derived charge at this site. The interaction energies and geometrical parameters obtained by this model agree remarkably well with the corresponding literature values obtained by full geometry optimization at the ab initio level. Being intuitively appealing and simple in application, the EPIC model seems to have the potential of being a good predictive tool for investigating weak intermolecular interactions.

Complementary electrostatics for the study of DNA base-pair interactions

Ab initio quantum chemical methods as well as simulation/dynamics programs have been conventionally used for probing the hydration of molecules, an important problem in chemistry and biology. However, very few attempts have as yet been reported for understanding the stepwise patterns in hydration processes at the molecular level. The present work investigates the problem of hydration of the 18-crown-6 (18C6) molecule based on rigorous topography mapping of molecular electrostatic potential (MESP) followed by an application of a simple electrostatic model (electrostatic potential for intermolecular complexation) for obtaining trends in energetics. Structures and energies of the hydrated species, 18C6·nH2O (n = 1, 2, 3, 4, 6) have been studied by the EPIC model followed by ab initio HF/6-31G** investigations. The remarkable agreement between the model and ab initio results highlights the utility of MESP topography for exploring the lock-and-key features in a hydration process via cooperative electrostatic e...

Electrostatic Insights into the Molecular Hydration Process: A Case Study of Crown Ethers†

The topography of molecular electrostatic potential (MESP) has been proposed as a predictive tool for studying ion-pair formation, using the trifluromethanesulfonate (triflate) ion, CF3SO3- (Tf-), as a test example A model based on electrostatic docking of the cation (Li+, Na+, NH4+) has been developed for studying the different possible coordinating geometries for these ion pairs The interaction energies of different ion-pair structures estimated by the electrostatic docking model have been found to reproduce about 85% of the corresponding ab initio interaction energies Furthermore, the geometries predicted by the present model indeed provide a good initial guess for a subsequent ab initio Hartree−Fock calculation Ab initio local minima are usually found close to the respective geometries derived from the electrostatic docking, the bidentate structure being the most favored one The topography-based approach thus seems to offer insights into primitive patterns of ion-pair formation Electron correlat

Electrostatic Potential as a Harbinger of Cation Coordination: CF3SO3- Ion as a Model Example

Personal computer-based visualization of three-dimensional scalar and vector fields: an application to molecular graphics.

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Personal computer-based visualization of three-dimensional scalar and vector fields: an application to molecular graphics.