Solid State Structure Prediction Through DFT Calculations and 13C NMR Measurements: Case Study of Spiro-2,4-dithiohydantoins

2016 ◽  
Vol 230 (5-7) ◽  
Author(s):  
Vladislav Antonov ◽  
Miroslava Nedyalkova ◽  
Pavleta Tzvetkova ◽  
Anife Ahmedova
Keyword(s):  
Solid State ◽  
Dft Calculations ◽  
13C Nmr ◽  
Structure Prediction ◽  
State Structure ◽  
Solid State Structure ◽  
Precise Estimation

AbstractWe present a DFT approach for precise estimation of the intermolecular effects on the experimental and calculated

Insight into the formation of H-bonds propagating the monomeric zinc complexes of a tridentate reduced Schiff base to form an infinite chain

CrystEngComm ◽  
2021 ◽  
Author(s):  
Mainak Karmakar ◽  
Antonio Frontera ◽  
Shouvik Chattopadhyay
Keyword(s):  
Schiff Base ◽  
Solid State ◽  
Dft Calculations ◽  
Zinc Complexes ◽  
Infinite Chain ◽  
State Structure ◽  
Computational Tools ◽  
Solid State Structure ◽  
Reduced Schiff Base ◽  
Insight Into

The formation of an infinite 1D assembly is governed by the H-bonding interactions in the solid state structure of the two zinc complexes. It has been analyzed energetically using DFT calculations and several computational tools.

An insight into the non-covalent Pb⋯S and S⋯S interactions in the solid-state structure of a hemidirected lead(ii) complex

CrystEngComm ◽  
2020 ◽  
Vol 22 (2) ◽  
pp. 237-247 ◽  
Author(s):  
Saikat Mirdya ◽  
Snehasis Banerjee ◽  
Shouvik Chattopadhyay
Keyword(s):  
Solid State ◽  
Dft Calculations ◽  
State Structure ◽  
Solid State Structure ◽  
Insight Into

A hemi-directed copper(ii)/lead(ii) complex has been synthesized and characterized. The energy of chalcogen–chalcogen and tetrel bonding interactions in this complex was analyzed by DFT calculations.

Ruthenium(II) bipyridine complexes incorporating (NN′S) azoimine ancillary ligands. Synthesis, spectroscopy, solid state structure and DFT calculations

Polyhedron ◽  
2017 ◽  
Vol 123 ◽  
pp. 47-55 ◽  
Author(s):  
Mousa Al-Noaimi ◽  
Firas F. Awwadi ◽  
Bara Atallah ◽  
Deeb Taher ◽  
Ayman Hammoudeh ◽  
...  
Keyword(s):  
Solid State ◽  
Dft Calculations ◽  
State Structure ◽  
Ancillary Ligands ◽  
Solid State Structure

Bis(N,N′-substituted oxamate) Zincate(II) complexes: Synthesis, spectroscopy, solid state structure and DFT calculations

2019 ◽  
Vol 487 ◽  
pp. 409-418
Author(s):  
Deeb Taher ◽  
Firas F. Awwadi ◽  
Mousa Al-Noaimi ◽  
Lina K. Khader ◽  
Hassan K. Juwhari ◽  
...  
Keyword(s):  
Solid State ◽  
Dft Calculations ◽  
State Structure ◽  
Solid State Structure

Solid state structure of coumarin anticoagulants: warfarin and sintrom. 13C CPMAS NMR and GIAO DFT calculations

2003 ◽  
Vol 649 (1-2) ◽  
pp. 169-176 ◽  
Author(s):  
Maciej Pisklak ◽  
Dorota Maciejewska ◽  
Franciszek Herold ◽  
Iwona Wawer
Keyword(s):  
Solid State ◽  
Dft Calculations ◽  
State Structure ◽  
13C Cpmas Nmr ◽  
Solid State Structure
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