Synthesis and reactivity of novel 3-isothiocyanatopropylsilatrane derived from aminopropylsilatrane: X-ray crystal structure and theoretical studies

2010 ◽  
Vol 695 (2) ◽  
pp. 183-188 ◽  
Author(s):  
Raghubir Singh ◽  
Jugal Kishore Puri ◽  
Varinder Kaur Chahal ◽  
Raj Pal Sharma ◽  
Paloth Venugopalan
Keyword(s):  
Crystal Structure ◽  
Theoretical Studies ◽  
X Ray

Monoalkylated barbiturate derivatives: X-ray crystal structure, theoretical studies, and biological activities

2017 ◽  
Vol 1141 ◽  
pp. 624-633 ◽  
Author(s):  
Assem Barakat ◽  
Abdullah Mohammed Al-Majid ◽  
Saied M. Soliman ◽  
Mohammad Shahidul Islam ◽  
Hussain Mansur Ghawas ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Biological Activities ◽  
Theoretical Studies ◽  
X Ray

Corrigendum to “Monoalkylated barbiturate derivatives: X-ray crystal structure, theoretical studies, and biological activities” [J. Mol. Struct. 1141 (2017) 624–633]

2017 ◽  
Vol 1144 ◽  
pp. 24
Author(s):  
Assem Barakat ◽  
Abdullah Mohammed Al-Majid ◽  
Saied M. Soliman ◽  
Mohammad Shahidul Islam ◽  
Hussain Mansur Ghawas ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Biological Activities ◽  
Theoretical Studies ◽  
X Ray

First Examples of Thallium Chalcogenide Cages. Syntheses,77Se,203Tl, and205Tl NMR Study of the Tl4Se54-and Tl4Se64-Anions, the X-ray Crystal Structure of (2,2,2-crypt-K+)3Tl5Se53-, and Theoretical Studies†

2001 ◽  
Vol 40 (2) ◽  
pp. 233-254 ◽  
Author(s):  
Janette Campbell ◽  
Hélène P. A. Mercier ◽  
David P. Santry ◽  
Reijo J. Suontamo ◽  
Horst Borrmann ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Theoretical Studies ◽  
X Ray ◽  
Nmr Study

Catecholase activity, DNA binding and cytotoxicity studies of a Cu(ii) complex of a pyridoxal schiff base: synthesis, X-ray crystal structure, spectroscopic, electrochemical and theoretical studies

RSC Advances ◽  
2016 ◽  
Vol 6 (90) ◽  
pp. 86851-86861 ◽  
Author(s):  
Piyali Adak ◽  
Bipinbihari Ghosh ◽  
Antonio Bauzá ◽  
Antonio Frontera ◽  
Alexander J. Blake ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Schiff Base ◽  
Dna Binding ◽  
Catalytic Efficiency ◽  
Theoretical Studies ◽  
X Ray ◽  
Cytotoxicity Studies ◽  
Catecholase Activity

A Cu(ii) complex, [Cu(L1Hpy)Cl]2(ClO4)2, of a tridentate pyridoxal Schiff base shows exceptionally high catalytic efficiency (kcat = 3.46 × 105 h−1) for catecholase activity in MeOH solution, the highest value reported in literature so far.

Preparation, crystal structure, thermal behavior, and theoretical studies of N,N′-dinitro-4, 4′-azo-bis(1,2,4-triazolone) (DNZTO)

2016 ◽  
Vol 71 (3) ◽  
pp. 197-204 ◽  
Author(s):  
Jiaping Zhu ◽  
Shaohua Jin ◽  
Yuehai Yu ◽  
Li Wan ◽  
Lijie Li ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Laser Desorption ◽  
Theoretical Studies ◽  
Laser Desorption Ionization ◽  
X Ray ◽  
Desorption Ionization ◽  
Flight Mass Spectrometry ◽  
Explosive Performance ◽  
Matrix Assisted Laser ◽  
Matrix Assisted Laser Desorption

AbstractN,N′-Dinitro-4,4′-azo-bis(1,2,4-triazolone) (DNZTO) is synthesized by the reaction of 4,4′-azo-bistriazolone (ZTO) with a mixture of nitric acid and acetic anhydride. The product was fully characterized by IR, NMR, matrix-assisted laser desorption/ionization with time-of-flight mass spectrometry, and single-crystal X-ray analysis. The explosive performance including detonation pressures (P), velocities (D) of DNZTO, and heats of formation were predicted using gaussian 09 at B3LYP/6-311+G**.

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