Silver– N ‐heterocyclic carbene complexes‐catalyzed multicomponent reactions: Synthesis, spectroscopic characterization, density functional theory calculations, and antibacterial study

2021 ◽  
Author(s):  
Aziza Mnasri ◽  
Amal Mejri ◽  
Sadok M. Al‐Hazmy ◽  
Youssef Arfaoui ◽  
Ismail Özdemir ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Multicomponent Reactions ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Spectroscopic Characterization ◽  
Functional Theory ◽  
Carbene Complexes ◽  
Antibacterial Study

Vibrational Spectroscopic Characterization and DFT Study of Palladium(II) Complexes with N-Benzyliminodiacetic Acid Derivatives

2016 ◽  
Vol 69 (11) ◽  
pp. 1285 ◽  
Author(s):  
Neven Smrečki ◽  
Igor Rončević ◽  
Zora Popović
Keyword(s):  
Density Functional Theory ◽  
Infrared Spectroscopy ◽  
Infrared Spectra ◽  
Density Functional ◽  
Thermal Analyses ◽  
Iminodiacetic Acid ◽  
Density Functional Theory Calculations ◽  
Molecular Geometry ◽  
Spectroscopic Characterization ◽  
Functional Theory

The reactions of N-benzyliminodiacetic acid (BnidaH2) and its para-substituted derivatives, namely N-(p-chlorobenzyl)iminodiacetic acid (p-ClBnidaH2), N-(p-nitrobenzyl)iminodiacetic acid (p-NO2BnidaH2), and N-(p-methoxybenzyl)iminodiacetic acid (p-MeOBnidaH2) with sodium tetrachloropalladate(II) were performed in aqueous solutions. Three new complexes [Pd(p-ClBnidaH)2]·2H2O (2), [Pd(p-NO2BnidaH)2]·2H2O (3), and [Pd(p-MeOBnidaH)2] (4) were prepared and characterized by infrared spectroscopy and thermogravimetric and differential thermal analyses. The molecular geometry and infrared spectra of these three complexes, together with the previously synthesized [Pd(BnidaH)2]·2H2O (1a) and [Pd(BnidaH)2] (1b) were also modelled using density functional theory calculations at the BP86/6–311+G(d,p) level of theory with SDD pseudopotentials.

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.

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