Homogeneous copper(I) catalysed decomposition of dimethyl diazomalonate. The role of the counter ion in determining the effective spin multiplicity

REDUCED MULTIREFERENCE COUPLED-CLUSTER METHOD AND ITS APPLICATION TO THE PYRIDYNE DIRADICALS

Journal of Theoretical and Computational Chemistry ◽

10.1142/s0219633608004131 ◽

2008 ◽

Vol 07 (04) ◽

pp. 805-820 ◽

Cited By ~ 17

Author(s):

XIANGZHU LI ◽

JOSEF PALDUS

Keyword(s):

Molecular Geometry ◽

External Source ◽

Cluster Method ◽

Coupled Cluster ◽

Triplet States ◽

Correlation Effects ◽

Spin Multiplicity ◽

Triplet Splitting ◽

Singlet And Triplet States

The reduced multireference (RMR) coupled-cluster (CC) method with singles and doubles (RMR CCSD) that employs a modest-size MR CISD wave function as an external source for the most important (primary) triples and quadruples in order to account for the nondynamic correlation effects in the presence of quasidegeneracy, and which is further perturbatively corrected for the remaining (secondary) triples, RMR CCSD(T), is employed to compute the molecular geometry and the energy of the lowest-lying singlet and triplet states, as well as the corresponding singlet–triplet splitting, for all possible isomers of the m, n-pyridyne diradicals. A comparison is made with earlier results that were obtained by other authors, and the role of the multireference effects for both the geometry and the spin multiplicity of the lowest state, as described by the RMR-type methods, is demonstrated on the example of 2,6- and 3,5-pyridynes.

Download Full-text

Electrical and Optical Properties of LiNbO3/CaCu3Ti4O12 Heterostructures on Si

MRS Proceedings ◽

10.1557/opl.2015.579 ◽

2015 ◽

Vol 1805 ◽

Author(s):

Javad R. Gatabi ◽

Kevin A. Lyon ◽

Shafiqur Rahman ◽

Hanu Arava ◽

Juan S Rojas-Ramirez ◽

...

Keyword(s):

Thin Films ◽

Cost Effective ◽

Deposition Process ◽

Structural Quality ◽

Silicon Substrates ◽

Solution Deposition ◽

Effective Spin ◽

Capacitance Variation ◽

Crystallization Conditions

ABSTRACTThe role of ferroelectric LiNbO3 (LNB) in altering the frequency dependence of the capacitance of CaCu3Ti4O12 (CCTO) thin films has been investigated. A cost effective spin coating deposition process was used to integrate the oxide heterostructures onto silicon substrates. This study showed that the frequency stability of the CCTO/LNB structure was much improved when the crystallization conditions and physical dimension of each layer were optimized. To integrate this structure with current silicon technology, heterostructures of CCTO and LNB thin films were fabricated on HF terminated Si using chemical solution deposition. It was found that the order of deposition of the two layers was important for the structural quality of the heterostructures with the CCTO layer followed by the LNB layer being the preferred structure. In addition to improvement of the capacitance variation with frequency, the heterostructures also provide a path to tuning the frequency of operation.

Download Full-text

1P354 Electrochemical elucidation on ion transport across a bilayer lipid membrane : The role of hydrophobic ions as carrier of the counter ion(13. Membrane transport,Poster Session,Abstract,Meeting Program of EABS & BSJ 2006)

Seibutsu Butsuri ◽

10.2142/biophys.46.s235_2 ◽

2006 ◽

Vol 46 (supplement2) ◽

pp. S235

Author(s):

Shunsuke Ozaki ◽

Osamu Shirai ◽

Sorin Kihara ◽

Kenji Kano

Keyword(s):

Ion Transport ◽

Membrane Transport ◽

Poster Session ◽

Lipid Membrane ◽

Bilayer Lipid Membrane ◽

Bilayer Lipid ◽

Meeting Program ◽

Hydrophobic Ions ◽

Counter Ion

Download Full-text

On the role of electronic molecular states of high spin multiplicity

Topics in the Theory Of Chemical and Physical Systems - Progress in Theoretical Chemistry and Physics ◽

10.1007/978-1-4020-5460-0_11 ◽

2007 ◽

pp. 235-247 ◽

Cited By ~ 2

Author(s):

S. Ben Yaghlane ◽

A. Ben Houria ◽

Majdi Hochlaf

Keyword(s):

High Spin ◽

Spin Multiplicity

Download Full-text

Interaction of imidazolium based ionic liquids with Triton X-100 micelles: investigating the role of the counter ion and chain length

RSC Advances ◽

10.1039/c6ra03086f ◽

2016 ◽

Vol 6 (43) ◽

pp. 36314-36326 ◽

Cited By ~ 23

Author(s):

Khushbu Thakkar ◽

Vijay Patel ◽

Debes Ray ◽

Haridas Pal ◽

Vinod K. Aswal ◽

...

Keyword(s):

Ionic Liquids ◽

Chain Length ◽

Size And Shape ◽

Counter Ion ◽

Triton X ◽

Selection Of

Size and shape of Triton X-100 micelles can easily be controlled by the appropriate selection of ionic liquids with varying hydrophobicity.

Download Full-text

A counter ion triggers stabilization of two geometrical isomers of a Ni(ii) dication diradical porphyrin dimer: the role of anion–π interactions

Chemical Communications ◽

10.1039/c9cc02902h ◽

2019 ◽

Vol 55 (55) ◽

pp. 7926-7929 ◽

Cited By ~ 6

Author(s):

Anjani Kumar Pandey ◽

Mohammad Usman ◽

Sankar Prasad Rath

Keyword(s):

Electron Transfer ◽

Pure Form ◽

Geometrical Isomers ◽

Π Interactions ◽

Transfer Phenomenon ◽

Counter Ion ◽

Induced Charge ◽

Porphyrin Dimer

Two isomers of a nickel(ii)porphyrinato dication diradical, isolated selectively in pure form, are stabilized exclusively by anion–π interactions, have unique and distinct electronic and spectroscopic features and display an anion-induced charge/electron transfer phenomenon.

Download Full-text