|
|
|
|
| LEADER |
01000naa a22002652 4500 |
| 001 |
NLM194484394 |
| 003 |
DE-627 |
| 005 |
20231223200825.0 |
| 007 |
cr uuu---uuuuu |
| 008 |
231223s2010 xx |||||o 00| ||eng c |
| 024 |
7 |
|
|a 10.1002/jcc.21481
|2 doi
|
| 028 |
5 |
2 |
|a pubmed24n0648.xml
|
| 035 |
|
|
|a (DE-627)NLM194484394
|
| 035 |
|
|
|a (NLM)20087908
|
| 040 |
|
|
|a DE-627
|b ger
|c DE-627
|e rakwb
|
| 041 |
|
|
|a eng
|
| 100 |
1 |
|
|a Tsalavoutis, John T
|e verfasserin
|4 aut
|
| 245 |
1 |
0 |
|a Density functional investigation and bonding analysis of pentacoordinated iron complexes with mixed cyano and carbonyl ligands
|
| 264 |
|
1 |
|c 2010
|
| 336 |
|
|
|a Text
|b txt
|2 rdacontent
|
| 337 |
|
|
|a ƒaComputermedien
|b c
|2 rdamedia
|
| 338 |
|
|
|a ƒa Online-Ressource
|b cr
|2 rdacarrier
|
| 500 |
|
|
|a Date Completed 09.09.2010
|
| 500 |
|
|
|a Date Revised 31.05.2010
|
| 500 |
|
|
|a published: Print
|
| 500 |
|
|
|a Citation Status MEDLINE
|
| 520 |
|
|
|a 2010 Wiley Periodicals, Inc.
|
| 520 |
|
|
|a The equilibrium structures and vibrational frequencies of the iron complexes [Fe(0)(CN)(n)(CO)(5-n)](n-) and [Fe(II)(CN)(n)(CO)(5-n)](2-n) (n = 0-5) have been calculated at the BP86 level of theory. The Fe(0) complexes adopt trigonal bipyramidal structures with the cyano ligands occupying the axial positions, whereas corresponding Fe(2+) complexes adopt square pyramidal structures with the cyano ligands in the equatorial positions. The calculated geometries and vibrational frequencies of the mixed iron Fe(0) carbonyl cyanide complexes are in a very good agreement with the available experimental data. The nature of the Fe-CN and Fe-CO bonds has been analyzed with both charge decomposition and energy partitioning analysis. The results of energy partitioning analysis of the Fe-CO bonds shows that the binding interactions in Fe(0) complexes have 50-55% electrostatic and 45-50% covalent character, whereas in Fe(2+) 45-50% electrostatic and 50-55% covalent character. There is a significant contribution of the pi- orbital interaction to the Fe-CO covalent bonding which increases as the number of the cyano groups increases, and the complexes become more negatively charged. This contribution decreases in going from Fe(0) to Fe(2+) complexes. Also, this contribution correlates very well with the C-O stretching frequencies. The Fe-CN bonds have much less pi-character (12-30%) than the Fe-CO bonds
|
| 650 |
|
4 |
|a Journal Article
|
| 650 |
|
7 |
|a Cyanides
|2 NLM
|
| 650 |
|
7 |
|a Iron Compounds
|2 NLM
|
| 650 |
|
7 |
|a Ligands
|2 NLM
|
| 650 |
|
7 |
|a Iron Carbonyl Compounds
|2 NLM
|
| 650 |
|
7 |
|a 13463-40-6
|2 NLM
|
| 700 |
1 |
|
|a Sigalas, Michael P
|e verfasserin
|4 aut
|
| 773 |
0 |
8 |
|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 31(2010), 10 vom: 30. Juli, Seite 1969-78
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
|
| 773 |
1 |
8 |
|g volume:31
|g year:2010
|g number:10
|g day:30
|g month:07
|g pages:1969-78
|
| 856 |
4 |
0 |
|u http://dx.doi.org/10.1002/jcc.21481
|3 Volltext
|
| 912 |
|
|
|a GBV_USEFLAG_A
|
| 912 |
|
|
|a SYSFLAG_A
|
| 912 |
|
|
|a GBV_NLM
|
| 912 |
|
|
|a GBV_ILN_350
|
| 951 |
|
|
|a AR
|
| 952 |
|
|
|d 31
|j 2010
|e 10
|b 30
|c 07
|h 1969-78
|