A Molecular Electrostatic Potential Analysis of Hydrogen, Halogen

A Molecular Electrostatic Potential Analysis of Hydrogen, Halogen

Feb 7, 2014 - Accurately extracting the signature of intermolecular interactions present in the ... with various geometric, electronic and topological parameters.

A Molecular Electrostatic Potential Analysis of Hydrogen, Halogen

Feb 7, 2014 - (19) Murray, J. S.; Paulsen, K.; Politzer, P. Molecular Surface. Electrostatic Potentials in the Analysis of Non-Hydrogen-Bonding. Noncovalent Interactions. Proc. - Indian Acad. Sci., Chem. Sci. 1994,. 106, 267â275. Figure 7. Change i

Hydrogen Bonding, Electrostatic Potential, and Molecular Design

Apr 21, 2009 - The VÎ±(r) descriptor was introduced and shown to be an effective and useful predictor of hydrogen bond acidity. VÎ±(r) is defined as the electrostatic potential at a distance, r, from the donor hydrogen on an axis defined by the nucle

Hydrogen Bonding, Electrostatic Potential, and Molecular Design

Search. Search. Browse. Home; Journals; Books; Book Series; C&EN; Latest; Subjects Journals Books Book Series Working Papers. My Content. Favorites ...

Electrostatic Potential Differences and Halogen-Bond Selectivity

Apr 6, 2016 - The effective design of predictable and desired supramolecular architectures requires a clear understanding of the balance between intermolecular ..... In 10 of these structures only the best acceptor was engaged, while in the remaining

Electrostatic Potential Differences and Halogen-Bond Selectivity

Apr 6, 2016 - Molecular electrostatic potential based guidelines for selectivity of halogen-bond interactions were explored via systematic co-crystallizations of 9 perfluorinated halogen-bond donors and 12 ditopic acceptors presenting two binding sit

Molecular Electrostatic Potential as Reactivity Index in Hydrogen

Aug 10, 1999 - Boris Galabov* and Petia Bobadova-Parvanova. Department of Chemistry, UniVersity of Sofia, 1 James Bourchier AVenue, 1164 Sofia, Bulgaria ... bonding between hydrogen fluoride and two series of molecules, nitrile and ...

Molecular Electrostatic Potential as Reactivity Index in Hydrogen

Wenxu Zheng, Ning-Bew Wong, Weizhou Wang, Ge Zhou, and Anmin Tian. The Journal of Physical Chemistry A 2004 108 (1), 97-106. Abstract | Full Text HTML ...

Molecular Electrostatic Potential Analysis for ... - Steven D. Schwartz

Sep 1, 1996 - reaction, based on values for AMP.1,37,38 KTX is 1.7 Ã 10-16. M and is a measure of how tightly the transition state is bound. It will be seen that ...

Autocorrelation of Molecular Electrostatic Potential ... - ACS Publications

Aug 6, 2005 - Autocorrelation of Molecular Electrostatic Potential Surface Properties Combined with Partial Least Squares Analysis as New Strategy for the ...

A Molecular Electrostatic Potential Analysis of Hydrogen, Halogen

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