Wechselwirkungen in Molekülkristallen, 175 [1, 2]. Kristallzüchtung und Strukturbestimmung von {Cäsium-tetraphenylimido- diphosphat}-Aggregaten mit unterschiedlicher lipophiler Umhüllung durch verschiedenartig Methyl-substituierte Phenylringe sowie relativistische DFT-Modellberechnungen zu Cäsium/Cäsium-Wechselwirkungen / Interaction in M olecular Crystals, 175 [1,2]. Crystal Growth and Structure Determination of {Cesium-tetraphenylimidodiphosphate} Aggregates with Differing Lipophilic Wrapping Due to Differently Methyl-Substituted Phenyl Rings, and Relativistic DFT-Model Calculations of Cesium/Cesium Interactions

2001 ◽  
Vol 56 (6) ◽  
pp. 483-511 ◽  
Author(s):  
Hans Bock ◽  
Erik Heigel ◽  
Zdenek Havlas
Keyword(s):  
Density Functional ◽  
Model Systems ◽  
Simplified Model ◽  
Functional Theory ◽  
Model Calculations ◽  
Polymeric Chains ◽  
Phenyl Rings ◽  
Dft Model ◽  
Potential Curves

AbstractIn alkali-tetraphenylimidodiphosphate ion aggregates, the size of the cation determines the curvature of the ligand and, therefore, whether hexameric ellipsoidal clusters or polymeric chains are formed. To further characterize the ligand spatial requirements, the phenyl rings have been methylsubstituted in 4-, 3/5-, 3/4- or 2,3-positions, their conformations structurally analyzed and correlated with the van der Waals substituent profiles. In addition, relativistic density functional theory potential curves have been calculated for the Cs⊕ ··· Cs⊕interactions in simplified model systems.

scholarly journals A new polymorph of phenylselenium trichloride

2019 ◽  
Vol 75 (11) ◽  
pp. 1471-1474
Author(s):  
Hannah R. Bloomfield ◽  
Jamie S. Ritch
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Density Functional ◽  
Weakly Bound ◽  
Functional Theory ◽  
Polymeric Chains ◽  
Phenyl Rings

A second polymorph of phenylselenium trichloride, PhSeCl3 or C6H5Cl3Se, is disclosed, which is comprised of asymmetric chlorine-bridged noncovalent dimer units rather than polymeric chains. These dimers are each weakly bound to an adjacent dimer through noncovalent Se...Cl bonding interactions. Phenyl rings within each dimer are oriented in a syn fashion. Density functional theory (DFT) calculations reveal that the putative anti isomer is within 5 kJ mol−1 of the experimentally observed form. This structure represents the first additional polymorph discovered for an organoselenium trihalide compound.

scholarly journals Structural and computational investigation of an imine-based propeller-shaped macrocyclic cage

2021 ◽  
Vol 3 (2) ◽  
Author(s):  
Sriram Srinivasa Raghvan ◽  
Suresh Madhu ◽  
Velmurugan Devadasan ◽  
Gunasekaran Krishnasamy
Keyword(s):  
Band Gap ◽  
Density Functional ◽  
Strain Tensor ◽  
Strong Interactions ◽  
Soft Condensed Matter ◽  
Functional Theory ◽  
Self Assembling ◽  
Phenyl Rings ◽  
Crystal Volume

AbstractIn this study, we present the synthesis, spectroscopic and structural characterization of self-assembling gem-dimethyl imine based molecular cage (IMC). Self-assembling macrocycles and cages have well-defined cavities and have extensive functionalities ranging from energy storage, liquid crystals, and catalysts to water splitting photo absorber. IMC has large voids i.e., 25% of the total crystal volume thus could accommodate wide substrates. The synthesized imine-based molecular cages are stabilized by coaxial π bonded networks and long-range periodic van der Waal and non-bonded contacts as observed from the crystal structure. IMC also has typical properties of soft condensed matter materials, hence theoretical prediction of stress and strain tensor along with thermophysical properties were computed on crystal system and were found to be stable. Molecular dynamics revealed IMC is stabilized by, strong interactions between the interstitial phenyl rings. Density functional theory (DFT) based physicochemical properties were evaluated and has band gap of around 2.38ev (520 nm) similar to various photocatalytic band gap materials.

Theoretical determination of the structures of CaSiO3 perovskites

2006 ◽  
Vol 62 (6) ◽  
pp. 1025-1030 ◽  
Author(s):  
Razvan Caracas ◽  
Renata M. Wentzcovitch
Keyword(s):  
Crystal Structure ◽  
Experimental Data ◽  
Density Functional Theory ◽  
Density Functional ◽  
Theoretical Determination ◽  
Functional Theory ◽  
Starting Point ◽  
Atomic Coordinates ◽  
The Ideal

Density functional theory is used to determine the possible crystal structure of the CaSiO3 perovskites and their evolution under pressure. The ideal cubic perovskite is considered as a starting point for studying several possible lower-symmetry distorted structures. The theoretical lattice parameters and the atomic coordinates for all the structures are determined, and the results are discussed with respect to experimental data.

Effect of Chlorine Atoms for Development of Aluminum Corrosion

2016 ◽  
Vol 879 ◽  
pp. 2170-2174 ◽  
Author(s):  
Junko Yamashita ◽  
Norio Nunomura
Keyword(s):  
Density Functional ◽  
Charge Density Distribution ◽  
High Coverage ◽  
Functional Theory ◽  
Chlorine Atoms ◽  
Structural And Electronic Properties ◽  
Aluminum Corrosion ◽  
Dft Model ◽  
Low Coverage ◽  
Effect Of Chlorine

Computational density functional theory (DFT) model of the adsorption of chlorine atoms onto the perfect Al (111) surface has been performed. The structural and electronic properties of chlorine atoms adsorbed on the surface are investigated within a supercell approach for chlorine coverages of 0.25, 0.33, 0.5 and 1 ML respectively. It is found that the adsorbates prefer on-top sites over bridge, hcp and fcc sites in low coverage while fcc sites in high coverage, and the binding energy decrease with increase of coverage due to the interactions of chlorine atoms. The discussion of geometrical and electronic analysis by plotting differential charge density distribution and projected density of states (PDOS) are presented.

Sign in / Sign up

Export Citation Format

Share Document