The Cl–O bond in chlorine oxides: Electronic structure and empirical force constants

2001 ◽  
Vol 79 (2-3) ◽  
pp. 597-609 ◽  
Author(s):  
R Escribano ◽  
R G Mosteo ◽  
P C Gómez
Keyword(s):  
Electronic Structure ◽  
Electron Density ◽  
Chemical Bond ◽  
Geometrical Structure ◽  
Force Constants ◽  
Isotopic Species ◽  
Different Types

The nature of the Cl–O chemical bond is investigated in a series of chlorine oxides. Several parameters, both experimental and theoretical, are used for this purpose. The geometrical structure is taken from the literature. Force constants are derived from experimental frequencies for 11 molecules, where data from isotopic species, up to a number of 52, are used. Also a topological study of the B3LYP/6-311+G(2d) electron density is carried out. All the parameters mentioned are related and discussed to analyse the different kinds of Cl–O bonds, and a classification is put forward, in which three different types of Cl–O bonds are found.PACS No.: 31.10tz

scholarly journals Influence of Copper(I) Halides on the Reactivity of Aliphatic Carbodiimides

2020 ◽  
Vol 3 (1) ◽  
pp. 20
Author(s):  
Valentina Ferraro ◽  
Marco Bortoluzzi
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
General Formula ◽  
Electron Density ◽  
Density Functional ◽  
Functional Theory ◽  
Fukui Functions ◽  
Bond Lengths ◽  
Linear Complexes ◽  
Nitrogen Bond

The influence of copper(I) halides CuX (X = Cl, Br, I) on the electronic structure of N,N′-diisopropylcarbodiimide (DICDI) and N,N′-dicyclohexylcarbodiimide (DCC) was investigated by means of computational DFT (density functional theory) methods. The coordination of the considered carbodiimides occurs by one of the nitrogen atoms, with the formation of linear complexes having a general formula of [CuX(carbodiimide)]. Besides varying the carbon–nitrogen bond lengths, the thermodynamically favourable interaction with Cu(I) reduces the electron density on the carbodiimides and alters the energies of the (NCN)-centred, unoccupied orbitals. A small dependence of these effects on the choice of the halide was observable. The computed Fukui functions suggested negligible interaction of Cu(I) with incoming nucleophiles, and the reactivity of carbodiimides was altered by coordination mainly because of the increased electrophilicity of the {NCN} fragments.

Infrared spectrum, potential constants, and structure of thio-thionyl fluoride

1965 ◽  
Vol 18 (5) ◽  
pp. 627 ◽  
Author(s):  
RD Brown ◽  
GP Pez ◽  
MF O'Dwyer
Keyword(s):  
Electronic Structure ◽  
Infrared Spectrum ◽  
Thermodynamic Functions ◽  
Vibrational Analysis ◽  
Force Constants ◽  
Normal Coordinate ◽  
Infrared Data

An investigation of the infrared spectrum of gaseous thio-thionyl fluoride (SSF2) results in the following assignment of fundamentals: A': v1 760.5�0.2cm-1, v2 718.5�0.2 cm-1, v3 411.2�0.4cm-1, v4 364.1�0.3 cm-1. A": v5 692.3�0.8cm-1, v6 337.6�0.4 cm-1. A normal coordinate vibrational analysis has been performed and a set of ten force constants evaluated. Some conclusions are given regarding the electronic structure of SSF2. Thermodynamic functions based on the usual assumptions have been calculated for SSF2. A set of potential constants has been evaluated for disulphur monoxide, SSO, using the available infrared data.

scholarly journals Do water's electrons care about electrolytes?

2019 ◽  
Vol 10 (3) ◽  
pp. 848-865 ◽  
Author(s):  
Marvin N. Pohl ◽  
Eva Muchová ◽  
Robert Seidel ◽  
Hebatallah Ali ◽  
Štěpán Sršeň ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Liquid Water ◽  
Geometrical Structure ◽  
Aqueous Environment ◽  
Structure Of Liquid

Ions have a profound effect on the geometrical structure of liquid water and an aqueous environment is known to change the electronic structure of ions.

3d‐metal (Cr to Zn) Nitrilotris(Methylenephosphonate)s with different coordination symmetries: Electronic Structure and Chemical Bond

2020 ◽  
Author(s):  
Feodor Feodorovich Chausov ◽  
Natalya Valentinovna Lomova ◽  
Nikolay Viktorovich Somov ◽  
Aleksandr Vladimirovich Kholzakov ◽  
Alyona Nikolaevna Maratkanova
Keyword(s):  
Electronic Structure ◽  
Chemical Bond
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