scholarly journals Amidinate based indium(iii) monohalides and β-diketiminate stabilized In(ii)–In(ii) bond: synthesis, crystal structure, and computational study

2020 ◽  
Vol 49 (40) ◽  
pp. 14231-14236
Author(s):  
Samya Banerjee ◽  
Sayan Dutta ◽  
Samir Kumar Sarkar ◽  
Nico Graw ◽  
Regine Herbst-Irmer ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Computational Study ◽  
Dft Study

Synthesis, crystal structure and DFT study of β-diketiminate stabilized In(ii)–In(ii) bond and bis(amidinato)indium(iii) monohalides.

Rational design and crystal structure prediction of ring-fused double-PDI compounds as n-channel organic semiconductors: a DFT study

2021 ◽  
Author(s):  
Suryakanti Debata ◽  
Smruti R. Sahoo ◽  
Rudranarayan Khatua ◽  
Sridhar Sahu
Keyword(s):  
Crystal Structure ◽  
Charge Transport ◽  
Organic Semiconductors ◽  
Structure Prediction ◽  
Rational Design ◽  
Molecular Design ◽  
Design Strategy ◽  
Dft Study ◽  
Crystal Structure Prediction ◽  
Model Compounds

In this study, we present an effective molecular design strategy to develop the n-type charge transport characteristics in organic semiconductors, using ring-fused double perylene diimides (DPDIs) as the model compounds.

scholarly journals Computational study of productive and non-productive cycles in fluoroalkene metathesis

2015 ◽  
Vol 11 ◽  
pp. 2150-2157 ◽  
Author(s):  
Markéta Rybáčková ◽  
Jan Hošek ◽  
Ondřej Šimůnek ◽  
Viola Kolaříková ◽  
Jaroslav Kvíčala
Keyword(s):  
Computational Study ◽  
Catalytic Cycle ◽  
Dft Study ◽  
Cross Metathesis ◽  
High Preference ◽  
The Cross

A detailed DFT study of the mechanism of metathesis of fluoroethene, 1-fluoroethene, 1,1-difluoroethene, cis- and trans-1,2-difluoroethene, tetrafluoroethene and chlorotrifluoroethene catalysed with the Hoveyda–Grubbs 2nd generation catalyst was performed. It revealed that a successful metathesis of hydrofluoroethenes is hampered by a high preference for a non-productive catalytic cycle proceeding through a ruthenacyclobutane intermediate bearing fluorines in positions 2 and 4. Moreover, the calculations showed that the cross-metathesis of perfluoro- or perhaloalkenes should be a feasible process and that the metathesis is not very sensitive to stereochemical issues.

scholarly journals Synthesis, Crystal Structure, DFT Study of m-Methoxy-N′-(3-Methoxybenzoyl)-N-Phenylbenzohydrazide

Crystals ◽  
2017 ◽  
Vol 7 (1) ◽  
pp. 19 ◽  
Author(s):  
Ifzan Arshad ◽  
Javeria Yameen ◽  
Aamer Saeed ◽  
Jonathan White ◽  
Fernando Albericio
Keyword(s):  
Crystal Structure ◽  
Dft Study

scholarly journals Crystallographic and computational study of t-butyl N-[3-hydroxy-1-phenyl-4-(pyridin- 2-ylsulfanyl)butan-2-yl]carbamate and its pyrimidin-2-yl analogue

2016 ◽  
Vol 231 (11) ◽  
Author(s):  
Walcimar T. Vellasco Junior ◽  
Claudia R.B. Gomes ◽  
Thatyana R.A. Vasconcelos ◽  
James L. Wardell ◽  
Alberto Otero-de-la-Roza ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Structure Analysis ◽  
Title Compound ◽  
Computational Study ◽  
Crystal Structure Analysis ◽  
Biologically Relevant

AbstractThe crystal structure analysis of the biologically-relevant title compound (

DFT study on the crystal structure, optoelectronic, and thermoelectric properties of lead-free inorganic A2PdBr6 (A = K, Rb, and Cs) perovskites

2021 ◽  
pp. 103061
Author(s):  
Mohammed Alaa Bousahla ◽  
Muhammad Faizan ◽  
Taieb Seddik ◽  
Saad Bin Omran ◽  
Houari Khachai ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Thermoelectric Properties ◽  
Lead Free ◽  
Dft Study

SYNTHESIS, CHARACTERIZATION, CRYSTAL STRUCTURE, AND DFT STUDY OF N-(2-METHOXY-5- (4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL) PYRIDIN-3-YL)CYCLOPROPANESULFONAMIDE

2021 ◽  
Vol 62 (10) ◽  
pp. 1543-1550
Author(s):  
J.-J. Chen ◽  
P.-Y. Huang ◽  
Z.-S. Yang ◽  
X.-Z. Cai ◽  
Y. Shi ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Dft Study
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