Isomerically Fused Benzo[i]dithiophenephenazine and Benzo[i]diselenophenephenazine: Synthesis, Crystal Packing, and Density Functional Theory Calculations

2020 ◽  
Vol 20 (7) ◽  
pp. 4479-4490
Author(s):  
Di Tian ◽  
Zhiying Ma ◽  
Luomeng Gu ◽  
Congsheng Zhou ◽  
Chunli Li ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Crystal Packing ◽  
Density Functional Theory Calculations ◽  
Functional Theory

Wechselwirkungen in Molekülkristallen, 166 [1, 2]. Polyiod-Moleküle I2C=CI2, (IC)4S, (IC)4NH, (IC)4N-CH3 und HCI3: Strukturbestimmung nach Kristallzüchtung oder durch Dichtefunktionaltheorie-Berechnung / Interaction in Molecular Crystals, 166 [1, 2], Polyiodo Molecules I2C=CI2, (IC)4S, (IC)4 NH, (IC)4N-CH and HCI3: Structure Determination Following Crystallization or by Density Functional Theory Calculation

2001 ◽  
Vol 56 (1) ◽  
pp. 13-24 ◽  
Author(s):  
Hans Bock ◽  
Sven Holl ◽  
Volker Krenzel
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Crystal Packing ◽  
Density Functional Theory Calculation ◽  
Density Functional Theory Calculations ◽  
Structural Data ◽  
Basis Sets ◽  
Functional Theory ◽  
Donor Acceptor ◽  
Density Functional Theory Optimization

Abstract The structures of tri-and tetraiodo-substituted carbon compounds are determined either expe­rimentally by X-Ray Structure Analysis or, because crystallization of tetraiodothiophene could not be achieved, approximated by Density Functional Theory optimization of structural data from a donor/acceptor complex. The structures show noteworthy details such as a second po­lymorph of tetraiodoethene crystallized by sublimation or herringbone crystal packing patterns of tetraiodopyrrole derivatives. All molecular geometries are discussed and compared based on relativistic density functional theory calculations with 6 -31G* basis sets including iodine pseudopotentials. They reproduce even finer structural details due to van der Waals repulsion of the bulky iodo substituents. Natural Bond Orbital (NBO) charge distributions suggest positive partial charges at all iodine centers with the strongest polarization Cδ㊀ → Iδ㊉ in HCI3, which contains well over 97% iodine.

An X-shaped cyano–carbonyl interaction on the polar surface of (cyanoacetyl)hydrazones

CrystEngComm ◽  
2020 ◽  
Vol 22 (19) ◽  
pp. 3274-3278
Author(s):  
Zhenfeng Zhang
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Crystal Packing ◽  
Critical Role ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Polar Surface ◽  
Molecule Conformation

An X-shaped CN⋯CO interaction, which plays a critical role in dictating the molecule conformation and crystal packing patterns, has been found to occur on the polar surface of (cyanoacetyl)hydrazones, and is rationalized by density functional theory calculations.

Hydrazone–aromatic interaction: the vital role in molecular self-assembly of benzaldehyde hydrazones

CrystEngComm ◽  
2020 ◽  
Vol 22 (10) ◽  
pp. 1691-1694 ◽  
Author(s):  
Zhenfeng Zhang ◽  
Dejun Chen
Keyword(s):  
Density Functional Theory ◽  
Self Assembly ◽  
Density Functional ◽  
Essential Role ◽  
Crystal Packing ◽  
Density Functional Theory Calculations ◽  
Vital Role ◽  
Functional Theory ◽  
Aromatic Interaction

A scarce NNC⋯π interaction, which plays an essential role in defining the crystal packing patterns, has been found widespread in benzaldehyde (cyanoacetyl)hydrazones, and is rationalized by density functional theory calculations.

scholarly journals Assessing the performance of density functional theory in optimizing molecular crystal structure parameters

2014 ◽  
Vol 70 (2) ◽  
pp. 259-267 ◽  
Author(s):  
Jack Binns ◽  
Mary R. Healy ◽  
Simon Parsons ◽  
Carole A. Morrison
Keyword(s):  
Density Functional Theory ◽  
Molecular Crystal ◽  
Density Functional ◽  
Crystal Packing ◽  
Structural Information ◽  
Density Functional Theory Calculations ◽  
Unit Cell ◽  
Dispersion Interactions ◽  
Functional Theory ◽  
Structural Database

This paper assesses the performance of plane-wave density functional theory calculations at returning reliable structural information for molecular crystal structures where the primary intermolecular interactions are either hydrogen bonding or dispersion interactions. The computed structures are compared with input structures obtained from the Cambridge Structural Database, and assessed in terms of crystal packing similarities, unit-cell volume and shape, short contact distances and hydrogen-bond distances. The results demonstrate that the PBE functional [Perdew, Burke & Ernzerhof (1996).Phys. Rev. Lett.77, 3865–3868] with Tkatchenko and Scheffler's `TS' dispersion correction [Tkatchenko & Scheffler (2009).Phys. Rev. Lett.102, 073005] is capable of returning reliable full structural optimizations, in which both atomic positions and unit-cell vectors are free to optimize simultaneously.

Is a Non-Transition Element Nitride Ferromagnet Ever Achievable? Indication of the N-N Pairing Instability

2006 ◽  
Vol 71 (11-12) ◽  
pp. 1525-1531 ◽  
Author(s):  
Wojciech Grochala
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Transition Element ◽  
Density Functional Theory Calculations ◽  
Functional Theory

The enthalpy of four polymorphs of CaN has been scrutinized at 0 and 100 GPa using density functional theory calculations. It is shown that structures of diamagnetic calcium diazenide (Ca2N2) are preferred over the cubic ferromagnetic polymorph (CaN) postulated before, both at 0 and 100 GPa.

scholarly journals Chalcogen Bond versus Weak Hydrogen Bond: Changing Contributions in Determining the Crystal Packing of [1,2,5]-Chalcogenadiazole-Fused Tetracyanonaphthoquinodimethanes

2021 ◽  
Vol 03 (02) ◽  
pp. 090-096
Author(s):  
Yusuke Ishigaki ◽  
Kota Asai ◽  
Takuya Shimajiri ◽  
Tomoyuki Akutagawa ◽  
Takanori Fukushima ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Density Functional ◽  
Molecular Design ◽  
Crystal Packing ◽  
Cyano Group ◽  
Density Functional Theory Calculations ◽  
Weak Hydrogen Bond ◽  
Functional Theory ◽  
Chalcogen Bond ◽  
Thiadiazole Ring

The crystal structures of a series of tetracyanonaphthoquinodimethanes fused with a selenadiazole or thiadiazole ring revealed that their molecular packing is determined mainly by two intermolecular interactions: chalcogen bond (ChB) and weak hydrogen bond (WHB). ChB between Se and a cyano group dictates the packing of selenadiazole derivatives, whereas the S-based ChB is much weaker and competes with WHB in thiadiazole analogues. This difference can be explained by different electrostatic potentials as revealed by density functional theory calculations. A proper molecular design that weakens WHB can change the contribution of ChB in determining the crystal packing of thiadiazole derivatives.

scholarly journals Tensor-structured algorithm for reduced-order scaling large-scale Kohn–Sham density functional theory calculations

2021 ◽  
Vol 7 (1) ◽  
Author(s):  
Chih-Chuen Lin ◽  
Phani Motamarri ◽  
Vikram Gavini
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Large Scale ◽  
Density Functional Theory Calculations ◽  
System Size ◽  
Real Space ◽  
Functional Theory ◽  
Reduced Order ◽  
Separable Approximation ◽  
Tensor Basis

AbstractWe present a tensor-structured algorithm for efficient large-scale density functional theory (DFT) calculations by constructing a Tucker tensor basis that is adapted to the Kohn–Sham Hamiltonian and localized in real-space. The proposed approach uses an additive separable approximation to the Kohn–Sham Hamiltonian and an L1 localization technique to generate the 1-D localized functions that constitute the Tucker tensor basis. Numerical results show that the resulting Tucker tensor basis exhibits exponential convergence in the ground-state energy with increasing Tucker rank. Further, the proposed tensor-structured algorithm demonstrated sub-quadratic scaling with system-size for both systems with and without a gap, and involving many thousands of atoms. This reduced-order scaling has also resulted in the proposed approach outperforming plane-wave DFT implementation for systems beyond 2000 electrons.

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