Can Fluorine form Halogen Bond? Investigation of Halogen Bonds through Steric Charge

Autor: Zabiollah Mahdavifar, Akram Mahmudi Koohi, Siamak Noorizadeh

Publikováno v: ChemistrySelect. 2:2713-2717

Calculated steric charges (qsr=-14π∇2υsr , where νs is steric potential) on the molecular surfaces are used to investigate the non-covalent interactions formed between some R−X molecules (R= NC, NCCC, CF3CC, FCC, CF3, CH3, and X=F, Cl, Br) and

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::8dc1b2d801165a5f6f90b9abf5da2178
https://doi.org/10.1002/slct.201601840

Exploring the role of steric effect in the stability of clusters: Water hexamer as a test case

Autor: Mojtaba Alipour

Publikováno v: Chemical Physics. 434:11-14

Steric effect is one of the most widely used concepts in chemistry and has long been known to play imperative roles in various phenomena. In this paper, on the basis of a quantitative description of steric effect, which is based on a new energy parti

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::2e64a1c8ff1e3b69f65929481422a2d1
https://doi.org/10.1016/j.chemphys.2014.02.008

Dipole Correlation of the Electronic Structures of theConformations of Water Molecule Evolving Through theNormal Modes of Vibrations Between Angular (C2v) to Linear(D∝h) Shapes

Autor: Arindam Chakraborty, Dulal C. Ghosh

Publikováno v: International Journal of Molecular Sciences, Vol 7, Iss 3, Pp 71-96 (2006)
International Journal of Molecular Sciences
Volume 7
Issue 3
Pages 71-96

In order to settle the issue of equivalence or non-equivalence of the two lone pairsof electrons on oxygen atom in water molecule, a quantum chemical study of the dipolecorrelation of the electronic structure of the molecule as a function of conforma

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c9b3f3a7f71465645b70b71b5726ec23
https://doi.org/10.3390/i7030071

Molecules with hydride or alkyl ligands and including d0 transition metal centers: problem cases for the simple VSEPR model

Autor: G McGrady

Publikováno v: Coordination Chemistry Reviews. 197:95-124

Application of the simple VSEPR model to hydride and alkyl derivatives of Main Group and transition elements is considered, and successes and failures of the model are outlined. A survey is presented of the difficulties inherent in the precise locati

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::46e2f8302d615253f2515bed604001de
https://doi.org/10.1016/s0010-8545(99)00198-8

Understanding the Chemistry of Lead at a Molecular Level: The Pb(II) 6s6p Lone Pair Can Be Bisdirected in Proteins

Autor: Ulf Ryde, Olivier Parisel, Jean-Philip Piquernal, Marie-Celine Van Severen

Publikováno v: Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, 2013, 9 (5), pp.2416-2424. ⟨10.1021/ct300524v⟩
Journal of Chemical Theory and Computation; 9(5), pp 2416-2424 (2013)
Journal of Chemical Theory and Computation, American Chemical Society, 2013, 9 (5), pp.2416-2424. ⟨10.1021/ct300524v⟩

Pb(2+) complexes can attain several different topologies, depending of the shape of the Pb 6s6p lone pair. In this paper, we study structures with a bisdirected Pb lone pair with quantum mechanics (DFT) and QM/MM calculations. We study small symmetri

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d33abe795d9339f1567818416421f18a
https://hal.science/hal-02126839