Experimental charge density for σ-hole interactions
نویسندگان
چکیده
منابع مشابه
Mutual interplay between interactions of pi electrons with simultaneous σ-hole interactions: A computational Study
In this study, the role of interaction of pi electrons on the strength of simultaneous σ-hole interactions (pnicogen, chalcogen and halogen bonds) is investigated using the quantum chemical calculations. X-ben||TAZ∙∙∙Y1,Y2,Y3 complexes (X = CN, F, Cl, Br, CH3 , OH and NH2, TAZ= s-triazine and Y1,Y2 and Y3 denotes PH2F, HSF, and ClF molecules) is introduced as a model. The results show that inte...
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After a brief discussion of the σ-hole concept and the significance of molecular electrostatic potentials in noncovalent interactions, we draw attention to some common misconceptions that are encountered in that context: (1) Since the electrostatic potential reflects the contributions of both the nuclei and the electrons, it cannot be assumed that negative potentials correspond to “electron-ric...
متن کاملmutual interplay between interactions of pi electrons with simultaneous σ-hole interactions: a computational study
in this study, the role of interaction of pi electrons on the strength of simultaneous σ-hole interactions (pnicogen, chalcogen and halogen bonds) is investigated using the quantum chemical calculations. x-ben||taz∙∙∙y1,y2,y3 complexes (x = cn, f, cl, br, ch3 , oh and nh2, taz= s-triazine and y1,y2 and y3 denotes ph2f, hsf, and clf molecules) is introduced as a model. the results show that inte...
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The electrical potentials at membrane surfaces (psi0) strongly influence the physiological responses to ions. Ion activities at membrane surfaces may be computed from psi0, and physiological responses to ions are better interpreted with surface activities than with bulk-phase activities. psi0 influences the gating of ion channels and the driving force for ion fluxes across membranes. psi0 may b...
متن کاملExperimental charge density from electron microscopic maps.
The charge density (CD) distribution of an atom is the difference per unit volume between the positive charge of its nucleus and the distribution of the negative charges carried by the electrons that are associated with it. The CDs of the atoms in macromolecules are responsible for their electrostatic potential (ESP) distributions, which can now be visualized using cryo-electron microscopy at h...
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ژورنال
عنوان ژورنال: Acta Crystallographica Section A Foundations and Advances
سال: 2018
ISSN: 2053-2733
DOI: 10.1107/s2053273318090605