Computational studies on nitramino derivatives of 1-amino-1,2-azaboriridine as high energetic material

RSC Advances ◽  
2014 ◽  
Vol 4 (76) ◽  
pp. 40534-40541 ◽  
Author(s):  
Hari Ji Singh ◽  
Satyendra Gupta ◽  
S. K. Sengupta
Keyword(s):  
Dft Calculations ◽  
Energetic Material ◽  
Detonation Performance ◽  
Computational Studies ◽  
Derivatives Of

DFT calculations performed on 1-amino-2,3,3-trinitramino-1,2-azaboriridine show it to be a potential high energetic material with detonation performance comparable to HMX.

Computational studies on the interactions of glycine amino acid with graphene, h-BN and h-SiC monolayers

2017 ◽  
Vol 19 (3) ◽  
pp. 1896-1908 ◽  
Author(s):  
H. Tavassoli Larijani ◽  
M. Jahanshahi ◽  
M. Darvish Ganji ◽  
M. H. Kiani
Keyword(s):  
Density Functional Theory ◽  
Silicon Carbide ◽  
Amino Acid ◽  
Boron Nitride ◽  
Dft Calculations ◽  
Density Functional ◽  
Computational Studies ◽  
Functional Theory ◽  
Zwitterionic Form ◽  
Hexagonal Sheets

In the present work, the adsorption of glycine amino acid and its zwitterionic form onto three different hexagonal sheets, namely graphene, boron-nitride (h-BN) and silicon carbide (h-SiC), has been investigated within the framework of density functional theory (DFT) calculations.

Tropylium Salt Promoted Hydroboration Reactions: Mechanistic Insights via Experimental and Computational Studies

2021 ◽  
Author(s):  
Nhan Nu Hong Ton ◽  
Binh Khanh Mai ◽  
Thanh Vinh Nguyen
Keyword(s):  
Dft Calculations ◽  
Lewis Acids ◽  
Experimental Studies ◽  
Cross Coupling ◽  
Computational Studies ◽  
Metal Free ◽  
Hydride Abstraction ◽  
Novel Method ◽  
Tropylium Salts

Abstract: Hydroboration reaction of alkynes is one of the most synthetically powerful tools to access organoboron compounds, versatile precursors for cross coupling chemistry. This type of reaction has traditionally been mediated by transition metal or main group catalysts. Herein, we report a novel method using tropylium salts, typically known as organic oxidants and Lewis acids, to efficiently promote the hydroboration reaction of alkynes. A broad range of vinylboranes can be easily accessed via this metal-free protocol. Similar hydroboration reactions of alkenes and epoxides can also be efficiently catalyzed by the same tropylium catalysts. Experimental studies and DFT calculations suggested that the reaction follows an uncommon mechanistic paradigm, which is triggered by a hydride abstraction of pinacolborane with tropylium ion. This is followed by a series of <i>in situ</i> counterion-activated substituent exchanges to generate boron intermediates that promote the hydroboration reaction.

Toward novel sulphur-containing derivatives of tetraazacyclododecane: synthesis, acid–base properties, spectroscopic characterization, DFT calculations, and cadmium(ii) complex formation in aqueous solution

2020 ◽  
Vol 44 (20) ◽  
pp. 8337-8350 ◽  
Author(s):  
Marianna Tosato ◽  
Marco Verona ◽  
Riccardo Doro ◽  
Marco Dalla Tiezza ◽  
Laura Orian ◽  
...  
Keyword(s):  
Aqueous Solution ◽  
Complex Formation ◽  
Dft Calculations ◽  
Spectroscopic Characterization ◽  
Acid Base ◽  
Derivatives Of ◽  
Base Properties

New sulphur derivatives of cyclen, with potential complementary properties with respect to known compounds, have been synthesized and studied.

Synthesis, Crystal Structures and DFT Calculations of Two Schiff Base Derivatives of (2-Amino-5-ethyl-thiophen-3-yl)-(2-chloro-phenyl)-methanone

2015 ◽  
Vol 45 (4) ◽  
pp. 193-201 ◽  
Author(s):  
Manpreet Kaur ◽  
Jerry P. Jasinski ◽  
Brian J. Anderson ◽  
Hemmige S. Yathirajan ◽  
K. Byrappa
Keyword(s):  
Schiff Base ◽  
Dft Calculations ◽  
Crystal Structures ◽  
Schiff Base Derivatives ◽  
Derivatives Of

scholarly journals Interplay of weak noncovalent interactions in alkoxybenzylidene derivatives of benzohydrazide and acetohydrazide: a combined experimental and theoretical investigation and lipoxygenase inhibition (LOX) studies

CrystEngComm ◽  
2021 ◽  
Author(s):  
Muhammad Naeem Ahmed ◽  
Muneeba Arif ◽  
Hina Andleeb ◽  
Syed Wadood Ali Shah ◽  
Ifzan Arshad ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Surface Analysis ◽  
Schiff Bases ◽  
Theoretical Investigation ◽  
Noncovalent Interactions ◽  
Hirshfeld Surface ◽  
X Ray Diffraction ◽  
X Ray ◽  
Lipoxygenase Inhibition ◽  
Derivatives Of

Three hydrazide-based Schiff bases have been synthesized and characterized by IR, UV-vis and X-ray diffraction methods. A detail analysis of intermolecular interactions has been performed by Hirshfeld surface analysis and DFT calculations.

scholarly journals Molecular cleft or tweezer compounds derived from trioxabicyclo[3.3.1]nonadiene diisocyanate and diacid dichloride

2015 ◽  
Vol 11 ◽  
pp. 1-8 ◽  
Author(s):  
Gert Kollenz ◽  
Ralf Smounig ◽  
Ferdinand Belaj ◽  
David Kvaskoff ◽  
Curt Wentrup
Keyword(s):  
Rare Earth ◽  
Crown Ether ◽  
Dft Calculations ◽  
Metal Ions ◽  
Rare Earth Metal ◽  
Alkaline Earth ◽  
Earth Metal ◽  
X Ray ◽  
X Ray Crystallography ◽  
Derivatives Of

The structures of two derivatives of the bisdioxine diisocyanate 1, the bisurea 4 and the biscarbamate 5, are established by X-ray crystallography and DFT calculations. These compounds possess endo,endo structures, in the case of the bisurea 4 with two nearly parallel pendant chains. The X-ray structures are reproduced very well by DFT calculations. Similar endo,endo conformations are calculated for the bisamide crown ether derivatives 7, where two proximate and nearly parallel crown ether units endow the molecules with a claw-like molecular cleft or tweezer structure as evidenced by an enhanced ability to extract some alkali, alkaline earth and rare earth metal ions.

Structure-Activity Relationships of Tiazofurin Analogs: Synthesis and Computational Studies of 4′-Thio Derivatives of Thiophenfurin and Furanfurin

1999 ◽  
Vol 18 (4-5) ◽  
pp. 679-680 ◽  
Author(s):  
P. Franchetti ◽  
S. Marchetti ◽  
L. Cappellacci ◽  
M. Grifantini ◽  
B. M. Goldstein ◽  
...  
Keyword(s):  
Computational Studies ◽  
Structure Activity Relationships ◽  
Structure Activity ◽  
Derivatives Of
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