منابع مشابه
N lone-pair···π interaction: a rotational study of chlorotrifluoroethylene···ammonia.
The rotational spectra of four isotopologues of the adduct C2F3Cl-NH3 show that NH3 is bound to the partner molecule through a (N)lone-pair···π interaction. Ammonia is located in proximity to the C2 atom (the one linked to two fluorine atoms), with the C2···N distance = 2.987(2) Å. The nuclear hyperfine structure due to the quadrupole coupling effects of (35)Cl/(37)Cl and (14)N nuclei has been ...
متن کاملStudy of lone pair description in molecules by the modified delocalized floating spherical Gaussian orbital method.
This research has been carried out to study and find a rather general description for a lone pairorbital in molecules. Since the orbital parameters must be manageable in advance, and correctgeometry of the molecule (bond lengths) is depend on the appropriate lone pair description; theFSGO method including optimization has been used to obtain orbital parameters and energy. Theproposed models for...
متن کاملLone pair effect in thallium(I) macrocyclic compounds.
The role of the inert (lone) pair of electrons in thallium(I) salts is studied by comparison of the compounds [Tl@18-crown-6]+ X- (X = TlI4, ClO4) and [K@18-crown-6]+ ClO4-. In contrast to common introductory chemistry textbook opinions, the paradigm that s-p hybridization is a prerequisite for an inert electron pair to become stereochemically active in compounds of the heavier main group eleme...
متن کاملMolecular electrostatics for probing lone pair-π interactions.
An electrostatics-based approach has been proposed for probing the weak interactions between lone pair containing molecules and π deficient molecular systems. For electron-rich molecules, the negative minima in molecular electrostatic potential (MESP) topography give the location of electron localization and the MESP value at the minimum (Vmin) quantifies the electron-rich character of that reg...
متن کاملlone pair - and cation - interactions coexist ? A theoretical study
© Versita Sp. z o.o. Received 30 July 2010; Accepted 28 September 2010
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ژورنال
عنوان ژورنال: Physical Review Letters
سال: 2020
ISSN: 0031-9007,1079-7114
DOI: 10.1103/physrevlett.124.066001