English
 
User Manual Privacy Policy Disclaimer Contact us
  Advanced SearchBrowse

Item

ITEM ACTIONSEXPORT
 
 
DownloadE-Mail
  Homoleptic tetraazaphenanthrene-based copper(I) complexes: Synthesis, spectroscopic characterization, crystal structures and computational studies.

Kia, R., Scholz, M., Raithby, P. R., & Techert, S. (2014). Homoleptic tetraazaphenanthrene-based copper(I) complexes: Synthesis, spectroscopic characterization, crystal structures and computational studies. Inorganica Chimica Acta, 423, 348-357. doi:10.1016/j.ica.2014.08.052.

Item is

Basic

show hide
Item Permalink: http://hdl.handle.net/11858/00-001M-0000-0023-EE26-5 Version Permalink: http://hdl.handle.net/11858/00-001M-0000-002B-5CCE-8
Genre: Journal Article

Files

show Files
hide Files
:
2060818.pdf (Publisher version), 2MB
Name:
2060818.pdf
Description:
-
Visibility:
Public
MIME-Type / Checksum:
application/pdf / [MD5]
Technical Metadata:
Copyright Date:
-
Copyright Info:
-
License:
-
:
2060818_Suppl_1.zip (Supplementary material), 159KB
Name:
2060818_Suppl_1.zip
Description:
-
Visibility:
Public
MIME-Type / Checksum:
application/zip / [MD5]
Technical Metadata:
Copyright Date:
-
Copyright Info:
-
License:
-
:
2060818_Suppl_2.zip (Supplementary material), 155KB
Name:
2060818_Suppl_2.zip
Description:
-
Visibility:
Public
MIME-Type / Checksum:
application/zip / [MD5]
Technical Metadata:
Copyright Date:
-
Copyright Info:
-
License:
-
:
2060818_Suppl_3.zip (Supplementary material), 165KB
Name:
2060818_Suppl_3.zip
Description:
-
Visibility:
Public
MIME-Type / Checksum:
application/zip / [MD5]
Technical Metadata:
Copyright Date:
-
Copyright Info:
-
License:
-
:
2060818_Suppl_4.mol2 (Supplementary material), 13KB
Name:
2060818_Suppl_4.mol2
Description:
-
Visibility:
Public
MIME-Type / Checksum:
text/plain / [MD5]
Technical Metadata:
Copyright Date:
-
Copyright Info:
-
License:
-
:
2060818_Suppl_5.mol2 (Supplementary material), 14KB
Name:
2060818_Suppl_5.mol2
Description:
-
Visibility:
Public
MIME-Type / Checksum:
text/plain / [MD5]
Technical Metadata:
Copyright Date:
-
Copyright Info:
-
License:
-
:
2060818_Suppl_6.mol2 (Supplementary material), 13KB
Name:
2060818_Suppl_6.mol2
Description:
-
Visibility:
Public
MIME-Type / Checksum:
text/plain / [MD5]
Technical Metadata:
Copyright Date:
-
Copyright Info:
-
License:
-
:
2060818_Suppl_7.pdf (Supplementary material), 613KB
Name:
2060818_Suppl_7.pdf
Description:
-
Visibility:
Public
MIME-Type / Checksum:
application/pdf / [MD5]
Technical Metadata:
Copyright Date:
-
Copyright Info:
-
License:
-

Creators

show
hide
 Creators:
Kia, R.1, Author              
Scholz, M.1, Author              
Raithby, P. R., Author
Techert, S.1, Author              
Affiliations:
1Research Group of Structural Dynamics of (Bio)Chemical Systems, MPI for biophysical chemistry, Max Planck Society, ou_578564              

Content

show
hide
Free keywords: Tetraazaphenanthrene; Cu(I) complexes; Bis(imine) complexes; DFT/TD–DFT
 Abstract: Three new Cu(I) complexes containing bidentate N^N donor ligands with the general formula [Cu(N^N)2][PF6] (N^N = 2,3-diphenyl-6,7-di-p-tolyl-1,4,5,8-tetraazaphenanthrene (L1), 2,3-diphenyl-6,7-di(2-thienyl)-1,4,5,8-tetraazaphenanthrene (L2), and 2,3-diphenyl-6,7-di-p-fluorophenyl-1,4,5,8-tetraazaphenanthrene (L3), were prepared by the reaction of [Cu(CH3CN)4][PF6] with two equivalents of the N^N ligand. Single-crystal X-ray diffraction analysis confirmed that in each complex the metal displays a distorted tetrahedral geometry surrounded by the four N atoms of the two sterically hindered substituted tetraazaphenanthrene (TAP) ligands. Density functional theory (DFT) and time-dependent density functional theory (TD-DFT), calculations were used to study the ground state properties and interpret the absorption spectra for these Cu(I) complexes. The calculations show that the lowest-energy excitations of all complexes are dominated by dπ(Cu) → π∗(L), metal-to-ligand charge transfer, (MLCT) excitations. Electronic difference density maps (EDDMs) were calculated, indicating the change of electron density in the singlet excited states. The degree of filling of the coordination sphere (G parameter) by the ligands was calculated taking into account the ligand–ligand overlap, and compared to the related bis(2,9-disubstituted phenanthroline) Cu(I) complexes.

Details

show
hide
Language(s): eng - English
 Dates: 2014-09-042014-11-01
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Method: Peer
 Identifiers: DOI: 10.1016/j.ica.2014.08.052
 Degree: -

Event

show

Legal Case

show

Project information

show

Source 1

show
hide
Title: Inorganica Chimica Acta
Source Genre: Journal
 Creator(s):
Affiliations:
Publ. Info: -
Pages: - Volume / Issue: 423 Sequence Number: - Start / End Page: 348 - 357 Identifier: -