Evidence for Hydrogen-Bond-Mediated Exchange Coupling in an Aqua-Bridged CuII Dimer: Synthesis, Magnetic Study and Correlation with Density Functional Calculations

2006 ◽  
Vol 2006 (2) ◽  
pp. 329-333 ◽  
Author(s):  
Pritha Talukder ◽  
Soma Sen ◽  
Samiran Mitra ◽  
Lutz Dahlenberg ◽  
Cédric Desplanches ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Density Functional Calculations ◽  
Exchange Coupling ◽  
Density Functional ◽  
Magnetic Study

Ab Initio Investigation of a CoFeB/MgO/CoFeB Interface

2006 ◽  
Vol 961 ◽  
Author(s):  
Helder Sousa Domingos ◽  
José Julio Martins
Keyword(s):  
Ab Initio ◽  
Interfacial Energy ◽  
Density Functional Calculations ◽  
Exchange Coupling ◽  
Density Functional ◽  
Spin Polarized ◽  
Comparative Measure

ABSTRACTWe have carried out density functional calculations on a CoFeB/MgO/CoFeB interface with amorphous electrodes. The interface was shown to be stable with 4 mono-layers (ML) and to contain spin-polarized metal-oxigen bonds at the interface. The interfacial energy was estimated, to be used as a comparative measure of stability. In addition, the exchange-coupling indicated a favouring of the anti-paralell magnetization configuration with respect to the paralell for 4 ML.

Unusual hydrogen bond patterns contributing to supramolecular assembly: conformational study, Hirshfeld surface analysis and density functional calculations of a new steroid derivative

CrystEngComm ◽  
2014 ◽  
Vol 16 (33) ◽  
pp. 7802-7814 ◽  
Author(s):  
Alberto Ruiz ◽  
Hiram Pérez ◽  
Cercis Morera-Boado ◽  
Luis Almagro ◽  
Cecilia C. P. da Silva ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Surface Analysis ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Supramolecular Assembly ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Conformational Study ◽  
X Ray ◽  
Steroid Derivative

Structural and conformational study of a new steroid derivative using X-ray and density functional calculations.

THEORETICAL STUDY OF HYDROGEN BONDED CLUSTERS OF WATER AND ISOFULMINIC ACID

2009 ◽  
Vol 08 (03) ◽  
pp. 333-345 ◽  
Author(s):  
ABEDIEN ZABARDASTI ◽  
ALI KAKANEJADIFARD ◽  
MARYAM SALEHNASSAJ
Keyword(s):  
Molecular Structure ◽  
Hydrogen Bond ◽  
Ab Initio ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Theoretical Study ◽  
Cooperative Effect ◽  
Topological Parameters ◽  
Hydrogen Bonded

Ab initio and density functional calculations are used to analyze the interaction between a molecule of isofulminic acid with 1–4 molecules of water at B3LYP/6-311++G(d,p) and MP2/6-311++G(d,p) computational levels. Cooperative effect (CE) is increased with increasing size of studied clusters. Red shifts of H – O stretching frequency for complexes involving HONC as H -donor are predicted. Atom in molecules is used to analyse CE on topological parameters. Effect of molecular structure on hydrogen bond (HB) formation could be deduced from comparison of HONC – H 2 O and HCNO – H 2 O clusters, former system have more stable HB clusters.

Density Functional Calculations of EPR Parameter g Tensors of Some Transition Metal Complexes

2011 ◽  
Vol 2 (2) ◽  
pp. 139-141
Author(s):  
Vinita Prajapati ◽  
◽  
P.L.Verma P.L.Verma ◽  
Dhirendra Prajapati ◽  
B.K.Gupta B.K.Gupta
Keyword(s):  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Density Functional Calculations ◽  
Density Functional

Assessing the Calculation of Exchange Coupling Constants and Spin Crossover Gaps Using the Approximate Projection Model to Improve Density Function Calculations

2019 ◽  
Author(s):  
Xianghai Sheng ◽  
Lee Thompson ◽  
Hrant Hratchian
Keyword(s):  
Density Functional Theory ◽  
Exchange Coupling ◽  
Density Functional ◽  
Spin Crossover ◽  
Coupling Constants ◽  
Spin Projection ◽  
Coupling Constant ◽  
Projection Model ◽  
Functional Theory

This work evaluates the quality of exchange coupling constant and spin crossover gap calculations using density functional theory corrected by the Approximate Projection model. Results show that improvements using the Approximate Projection model range from modest to significant. This study demonstrates that, at least for the class of systems examined here, spin-projection generally improves the quality of density functional theory calculations of J-coupling constants and spin crossover gaps. Furthermore, it is shown that spin-projection can be important for both geometry optimization and energy evaluations. The Approximate Project model provides an affordable and practical approach for effectively correcting spin-contamination errors in molecular exchange coupling constant and spin crossover gap calculations.

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