lone pair
Stereochemistry of post transition metal oxides: Revision of the classical lone pair model
... directional lone pair will form, but also explain why lone pairs form in some materials and not in ...active lone pairs; this is the case for most metal chalcogenides as shown in Table ...
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NBO and Frontier Orbital Analysis of 1-chloro-2,2,2-trichloroethyl Difluromethyl Ether
... In the present study, the calculated frontier molecular orbitals, molecular electrostatic potential contours and surfaces of the molecule using HF and DFT/B3LYP methods were discussed. The stability of the molecule ...
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A theoretical study of the interactions of NF3 with neutral ambidentate electron donor and acceptor molecule
... Analysis of the interaction energies calculated with the MP2/aug-cc-pVTZ level of optimization shows that the dimers of type A NF3 e-donor complexes by the N lone pair are the most favou[r] ...
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The origin of structural distortions in metal ceramics
... In this chapter we aim to elucidate the influence of the anion on the formation of stereochemically active lone pairs in group 14 metal ceramics. We will calculate and perform extensive analysis on the electronic ...
210
Fabrication and Structural Characterization of Se-Ge Chalcogenide Glasses by Means of Melt Quenching Technique
... energy than bonding electrons and are more excitable [19]. By attention to this point, the presence of lone pair electrons (which are absorber) in Se-rich chalcogenide glasses has destructive effect on ...
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Taft Equation – A Convenient Tool to Decide the Position of Attack in the Reactions of Aliphatic Amines and Tl (III)
... Further no polymerization occurred, when acrylonitrile was added. If we assume that if the abstraction of lone pair of electrons on nitrogen occurred then ion with two positive charges on nitrogen would be ...
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Ch 15 and 16 Cornell Notes Teacher Copy.doc
... Hydrogen bonds – attractive forces in which hydrogen, covalently bonded to a very electronegative atom (N, O, or F only) is also weakly bonded to an unshared (lone) pair of electrons on another ...
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Synthesis, Characterization and DFT Studies of Two Zinc(II) Complexes Based on 2 Isopropylimidazole
... In compound 2, the donation of the first lone pair of electrons from N2 to the anti-bonding orbital of Zn1 stabilized the molecule by 41.970 kcal/mol with an electron delocalization of 0[r] ...
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Diaqua(nitrato κ2O,O′)bis(L phenylalaninato κ2O,O′)lead(II) nitrate
... A useful classification of Pb complexes into holo- and hemi- directed arrangements of ligands has been proposed by Shimoni-Livny et al. (1998), which allows the prediction of the character of the Pb lone ...
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Structural studies of main group metal carboxylates and dithiocarbamates
... Firstly, with the lone pair, the tellurium compounds should fonn different geometries, secondly, they should fonn secondary bonds of the type nonced by Alcock et al.. B , and thirdly, no[r] ...
189
Sensitivity of the C N Vibration to Solvation in Dicyanobenzenes: A DFT Study
... nitrogen lone pairs. Since the lone pair orbital is of anti-bonding character between C7 and N7, losing electron density should lead to a stronger C-N bond and higher C-N vibrational ...
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catena Poly[[[O,O′ bis(2 methylphenyl) dithiophosphato κ2S,S]lead(II)] μ O,O′ bis(2 methylphenyl) dithiophosphato κ3S,S′:S]
... ligands bonding through the S-donor atoms. Three of the Pb— S bond lengths are are close to each other at 2.7710 (18), 2.8104 (16) and 2.8205 (16) A ˚ , while the fourth Pb—S bond is elongated at 3.0910 (18) A ˚ and ...
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DFT calculations on the interaction of phosphazenes with transition metals : a thesis presented in partial fulfillment of the requirements for the degree of Master of Science in Chemistry at Massey University, Palmerston North
... bonds. The flanking pyridine has more specific interaction between the phosphorus atom that the pyridine is attached to and the flanking PN bonds. These substituent effects are significant enough to alter the bond ...
130
Nitrile reduction and carbon monoxide replacement in tungsten(II) bis(acetylacetonate) complexes
... While the vast majority of nitrile ligands bind via the lone pair on nitrogen ( σ -bound), a handful of complexes boast a nitrile ligand which binds to the metal center via the carbon-[r] ...
199
Synthesis and Reactivity of Copper Complexes Possessing Non-dative Ligands
... Cu(III) has two orbitals available for π interaction, a dπ and the 4p orbital. Early transition- metal nitrene complexes are typically nucleophilic; however, late transition-metal frontier orbitals are comparatively low ...
194
Room Temperature Synthesis of Aminocaproic Acid Capped Lead Sulphide Nanoparticles
... Aminocaproic acid (ACA) mixed methanolic lead acetate-thiourea (PbAc-TU) complex as precursor for fabrication of lead sulphide (PbS) nanoparticles (NPs) has been explained. The size, structure and morphology of ...
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Three New Compounds Derived from Nitrofurantoin: X Ray Structures and Hirshfeld Surface Analyses
... The polymorphism of nitrofurantoin (NF), 1), the cocrystals of NF:2,2’-bipyridyl = 2:1, 2) and NF: 1,10-phenanthroline = 1:1, 3) have been prepared and characterized. The crystal structure ana- lyses show that there are ...
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Pseudo conjunction in the cyclopropane ring
... tion across the bond is usually attributed to mesomercar1Jon-carbon daub ism, where a lone pair on the oxygen tends to form a triple bond and pu.t a negative charge on the carbon atom., [r] ...
150
Tris(N cyclohexyl N methyldithiocarbamato S)antimony(III)
... electron lone-pair is stereochemically active in antimony(III) and bismuth(III) tri(diethyldithiocarbamates); the di- thiocarbamate group coordinates to metal atom in an anisobidentate manner and the ...
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Theoretical Predictions on Physical Properties of Ge-Se-Bi Glass System with Compositional Variations
... system with large number of lone-pair electrons constitutes a stable state. The addition of Bi to Ge-Se glassy alloys supposed to change in the whole category of physical properties. It has been found that ...
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