Dative versus electron-sharing bonding in N-oxides and phosphane oxides R3EO and relative energies of the R2EOR isomers (E = N, P; R = H, F, Cl, Me, Ph). A theoretical study-Reference-Cited by-同舟云学术

Dative versus electron-sharing bonding in N-oxides and phosphane oxides R3EO and relative energies of the R2EOR isomers (E = N, P; R = H, F, Cl, Me, Ph). A theoretical study

Published:2018 Issue:17 Volume:20 Page:11856-11866
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Yang Tao¹²³⁴,Andrada Diego M.¹²³⁴^ORCID,Frenking Gernot¹²³⁴⁵^ORCID

Affiliation:

1. Fachbereich Chemie

2. Philipps-Universität Marburg

3. Marburg 35032

4. Germany

5. Institute of Advanced Synthesis

Abstract

Quantum chemical calculations using ab initio methods at the CCSD(T)/def2-TZVPP level and density functional theory using BP86 and M06-2X functionals in conjunction with def2-TZVPP basis sets have been carried out on the title molecules.

Funder

Alexander von Humboldt-Stiftung

Deutsche Forschungsgemeinschaft

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2018/CP/C8CP00951A

Reference165 articles.

1. Dative bonding in main group compounds

2. HEXAPHENYLCARBODIPHOSPHORANE, (C6H5)3PCP(C6H5)3