Vibrational spectroscopy studies and density functional theory calculations on square-planar vinylidene, carbonyl and ethylene rhodium(I) complexes

2000 ◽  
Vol 612 (1-2) ◽  
pp. 125-132 ◽  
Author(s):  
D. Moigno ◽  
W. Kiefer* ◽  
J. Gil-Rubio ◽  
H. Werner*
Keyword(s):  
Density Functional Theory ◽  
Vibrational Spectroscopy ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Square Planar ◽  
Spectroscopy Studies

DFT STUDIES ON THE STABILITY OF THE TRANS AND CIS ISOMERS IN THE SQUARE PLANAR PALLADIUM(II) COMPLEXES Pd(I)(PPh3)(η3-XCHC(Ph)CHR) (X = CMe3, CO2Me, P(O)(OMe)2, AND SO2H; R = H, Me)

2008 ◽  
Vol 07 (04) ◽  
pp. 505-515
Author(s):  
LIQIN XUE ◽  
GUOCHEN JIA ◽  
ZHENYANG LIN
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Relative Stability ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Dft Studies ◽  
Functional Theory ◽  
Square Planar ◽  
The Stability ◽  
Cis Isomer

The relative stability of the trans and cis isomers in the square planar palladium(II) complexes Pd ( I )( PPh 3)(η3- XCHC ( Ph ) CHR ) ( X = H , Me , CMe 3, CO 2 Me , P ( O )( OMe )2, and SO 2 H ; R = H , Me ) was investigated with the aid of the B3LYP density functional theory calculations. We examined how the substituents X, with different electronic properties, of the η3-allyl ligands affect the relative stability of the trans and cis isomers. Through the investigation, we were able to explain the trans/cis relative stability derived from the experimentally measured trans/cis isomer ratios in the palladium(II) complexes.

Hydrogen bonding in amylose/DMSO complexes studied by vibrational spectroscopy and density functional theory calculations

2009 ◽  
Vol 40 (9) ◽  
pp. 1110-1116 ◽  
Author(s):  
Alberto Milani ◽  
Nur Aiman Fadel ◽  
Luigi Brambilla ◽  
Mirella Del Zoppo ◽  
Chiara Castiglioni ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Bonding ◽  
Vibrational Spectroscopy ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory

Hexafluorophosphates of chlorotris(dimethyl sulfide)platinum(II) and bromotris(dimethyl sulfide)platinum(II)

2003 ◽  
Vol 59 (11) ◽  
pp. m432-m434
Author(s):  
Christian Hansson ◽  
Vadim Yu. Kukushkin ◽  
Karin Lövqvist ◽  
Shen Yong ◽  
Åke Oskarsson
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Dimethyl Sulfide ◽  
Weak Interactions ◽  
Density Functional Theory Calculations ◽  
The Other ◽  
Functional Theory ◽  
The Third ◽  
Square Planar ◽  
Coordination Plane

The title compounds, chlorotris(dimethyl sulfide-κS)platinum(II) hexafluorophosphate, [PtCl(C2H6S)3]PF6, and bromotris(dimethyl sulfide-κS)platinum(II) hexafluorophosphate, [PtBr(C2H6S)3]PF6, are isomorphous and are composed of [PtX(dms)3]+ complex cations (X = Cl and Br, and dms is dimethyl sulfide) and PF6 − anions. The Pt atom is coordinated by three S atoms and one X atom in a pseudo-square-planar coordination, with Pt—S distances in the range 2.293 (1)–2.319 (2) Å. Two dms ligands have a staggered conformation with respect to the coordination plane, while the third is rotated by ∼90° compared with the orientation of the other two. The packing can be described as consisting of [PtX(dms)3]2(PF6)2 units with a centre of symmetry. In this description, the PtII atom has a pseudo-octahedral coordination, with four normal bonds and two long weak interactions. Density-functional theory calculations show that a conformation in which one dms ligand is not staggered is less favourable than having all three dms ligands staggered.

scholarly journals Edge chlorination of hexa-peri-hexabenzocoronene investigated by density functional theory and vibrational spectroscopy

2016 ◽  
Vol 18 (17) ◽  
pp. 11869-11878 ◽  
Author(s):  
Ali Maghsoumi ◽  
Akimitsu Narita ◽  
Renhao Dong ◽  
Xinliang Feng ◽  
Chiara Castiglioni ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Density Functional Theory ◽  
Vibrational Spectroscopy ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Vibrational Properties ◽  
Functional Theory

The molecular structure and vibrational properties of perchlorinated HBC and the parent HBC have been investigated by density functional theory calculations and vibrational spectroscopy.

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