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Browsing Research Articles (Chemistry) by Subject "Density functional theory (DFT)"

Now showing items 1-20 of 29

Adsorption and corrosion inhibition potentials of salicylaldehyde-based Schiff bases of semicarbazide and p-toluidine on mild steel in acidic medium : experimental and computational studies

Olasunkanmi, Lukman O.; Idris, Aishat O.; Adewole, Adetola Henry; Wahab, Olaide O.; Ebenso, Eno E. (Elsevier, 2020-12)

Experimental studies, supported by comprehensive density functional theory (DFT) and Monte Carlo simulation studies have been carried out on 2-(2-hydroxybenzylidene)hydrazinecarboxamide (SEMISCAD) and 2-((p-tolylimino)me ...
A computational study of the succinimide derivative surfactant

Kovalchuk, K.; Landman, Marile; Masalova, I. (Taylor & Francis, 2013)

Density functional theory (DFT) of calculations was used to optimize the molecular structures of a succinimide surfactant at B3LYP/6-311 level. The interaction of the surfactant with water molecules was investigated. The ...
Conformation analysis of triphenylphosphine in trans and cis triphenylphosphine-substituted Fischer carbene complexes

Landman, Marile; Levell, Tamzyn J.; Van Rooyen, Petrus H.; Conradie, Jeanet (Elsevier, 2014-05)

The synthesis and selected crystal structures of novel (M = Cr or Mo) and known (M =W) [(CO)4(PPh3) M = C(OEt)R] complexes, M = Cr, R = 2-thienyl (1), 2-furyl (2); M = Mo, R = 2-thienyl (3), 2-furyl (4); M = W, R = ...
Conformation of a MnCP(CO)2-thienothiophene carbene complex : a spectroscopic and computational study

Landman, Marile; Barnard, Werner; Van Rooyen, Petrus H.; Liles, David C. (Elsevier, 2012-08)

The carbine complex [MnCp(CO)2C(OEt)(TT)], (TT = 3,6-dimethylthieno[3,2-b]thiophene) 1, was synthesized according to the classical Fisher method. The novel complex was fully characterized using various spectroscopic ...
Conformational preferences of heteronuclear Fischer carbene complexes of cymantrene and cyclopentadienyl rhenium tricarbonyl

Fraser, Roan; Van Rooyen, Petrus H.; Landman, Marile (Taylor and Francis, 2016-09)

Homo- and heteronuclear bimetallic carbene complexes of group VII transition metals (Mn and Re), with cymantrene or cyclopentadienyl rhenium tricarbonyl as the starting synthon, have been synthesized according to classic ...
Conformational study of [Cu(CF3COCHCO(C4H3X))2] (X = O or S), a combined experimental and DFT study

Chiyindiko, Emmie; Malan, F.P. (Frederick); Langner, Ernst H.G.; Conradie, Jeanet (Elsevier, 2019-12)

To date, only the trans isomers of [Cu(β-diketonato)2] complexes are isolated in the solid state. Both experimental solid state structures and density functional theory (DFT) calculations show that for [Cu(CF3COCHCO(C4H3X))2] ...
A density functional theory- and atoms in molecules-based study of NiNTA and NiNTPA complexes toward physical properties controlling their stability. A new method of computing a formation constant

Cukrowski, Ignacy; Govender, Krishna Kuben (American Chemical Society, 2010-08)

The log K1 value of analytical quality was obtained for the NiNTPA complex using the density functional theory (DFT)-computed (at the B3LYP/6-311þþG(d,p) level of theory in solvent, CPCM/UAKS) G(aq) values of the ...
E versus Z isomers of Fischer aminocarbene complex [Mo(CO)4(PPh3){C(NHCy)(2-furyl)}] : Nsingle bondH⋯O versus Csingle bondH⋯O intramolecular hydrogen bonds

Landman, Marile; Conradie, Jeanet (Elsevier, 2015-08)

A density functional theory (DFT) calculated conformation analysis of the twelve possible conformations of [Mo(CO)4(PPh3){C(NHCy)(2-furyl)}], 1, utilizing different DFT methods, showed that both the cis-syn,Z (2), 1-Z, ...
Electrochemical behaviour and structure of novel phosphine- and phosphite-substituted tungsten(0) Fischer carbene complexes

Landman, Marile; Pretorius, René; Fraser, Roan; Buitendach, Blenerhassit E.; Conradie, Marrigje M.; Van Rooyen, Petrus H.; Conradie, Jeanet (Elsevier, 2014-06)

tThe electrochemical behaviour of a series of sixteen novel Fischer ethoxy- and aminocarbenecomplexes of the type [(CO)4(PPh3)W = C(X)R] with R = 2-thienyl or 2-furyl and X = OEt or NHCy,(1-4), [(CO)3(dppe)W = C(X)R] with ...
Electrochemical study of chromium(0) Fischer carbene complexes : trends in redox potential

Gostynski, Roxanne; Fraser, Roan; Landman, Marile; Erasmus, Elizabeth; Conradie, Jeanet (Elsevier, 2017-05)

It is illustrated that the electrochemical redox potentials of chromium(0) Fischer carbene complexes containing a heteroaromatic substituent can be determined to a high degree of accuracy from the gas phase density functional ...
Electrochemistry of a series of symmetric and asymmetric CpNiBr(NHC) complexes : probing the electrochemical environment due to push-pull effects

Malan, F.P. (Frederick); Singleton, Eric; Conradie, Jeanet; Landman, Marile (Elsevier, 2018-04)

Please read abstract in the article.
Electrochemistry of Triphenylarsine-substituted Tungsten(0) Fischer carbene complexes

Jansen van Rensburg, Armand; Landman, Marile; Van der Westhuizen, Deidre; Conradie, Marrigje M.; Conradie, Jeanet (Elsevier, 2015-12)

A combined electrochemical and density functional theory study on four triphenylarsine-substituted tetracarbonyl tungsten(0) Fischer carbene complexes of general formula [(CO)4(AsPh3)WC(OEt)(Ar)], with Ar = 2-thienyl ...
An experimental and DFT study of the packing and structure of dithenoylmethane monocarbonylphosphine Rhodium(I) complex [Rh((C4H3S)COCHCO(C4H3S))(CO)(PPh3)]

Conradie, Marrigje Marianne; Van Rooyen, Petrus H. (Elsevier, 2018-08)

[Rh((C4H3S)COCHCO(C4H3S))(CO)(PPh3)] crystals stack in one dimensional linear chains in the solid state, with slightly slipped π-stacking of the thienyl groups of one molecule and the β-diketonato backbone of a neighbouring ...
Geometrical isomers of tris(beta-diketonato)metal(III) complexes for M = Cr or Co: Synthesis, X-ray structures and DFT study

Liu, Renyuan; Van Rooyen, Petrus H.; Conradie, Jeanet (Elsevier, 2016-06)

Solid state crystal data of three tris(b-diketonato)metal(III) complexes (M = Cr or Co), representative of the three different molecular symmetries that these complexes can obtain, namely D3, C3 or C1 symmetry, are ...
Influence of solvation on the spectral, molecular structure, and antileukemic activity of 1-benzyl-3-hydroxy-2-methylpyridin-4(1H)-one

Nkoe, Pheello; Manicum, Amanda -Lee E.; Louis, Hitler; Malan, F.P. (Frederick); Nzondomyo, Wakopo J.; Chukwuemeka, Kelechi; Sithole, Sibusiso A.; Imojara, Ann; Chima, Chioma M.; Agwamba, Ernest C.; Unimuke, Tomsmith O. (Elsevier, 2023)

This research focuses on the synthesis, X-ray crystallography, spectral characterization, and the influence of solvents on electronic molecular properties, vibrational analysis, and electronic excitation along with molecular ...
Jahn-Teller distortion in tris[4,4,4-trifluoro-1-(2-thienyl)-1,3-butanedionato]manganese(III) isomers : an x-ray and computational study

Gostynski, Roxanne; Van Rooyen, Petrus H.; Conradie, Jeanet (Elsevier, 2016-09)

The solid state crystal data of a mer isomer of the [Mn(CF3COCHCOC4H3S)3] complex, [Mn(tfth)3], exhibits elongation Jahn-Teller distortion (elongation of the metal-ligand bonds along the z-axis and shortening of the ...
Molecular insight on the non-covalent interactions between carbapenems and L,D-transpeptidase 2 from Mycobacterium tuberculosis: ONIOM study

Ntombela, Thandokuhle; Fakhar, Zeynab; Ibeji, Collins U.; Govender, Thavendran; Maguire, Glenn E.M.; Lamichhane, Gyanu; Kruger, Hendrik G.; Honarparvar, Bahareh (Springer, 2018-06)

Tuberculosis remains a dreadful disease that has claimed many human lives worldwide and elimination of the causative agent Mycobacterium tuberculosis also remains elusive. Multidrug-resistant TB is rapidly increasing ...
Molybdenum(0) Fischer ethoxycarbene complexes : synthesis, x-ray crystal structures and DFT study

Jansen van Rensburg, Armand; Landman, Marile; Van Rooyen, Petrus H.; Conradie, Marrigje M.; Conradie, Jeanet (Elsevier, 2017-01)

The synthesis and structural investigations are presented of molybdenum(0) Fischer carbene complexes with general formula [L(CO)4MoC(OEt)(Ar)] with L = CO, PPh3, AsPh3 and Ar = 2-thienyl, 2-furyl, 2-(N-methyl)pyrrolyl, ...
Novel triazine-functionalized tetra-imidazolium hexafluorophosphate salt : synthesis, crystal structure and DFT study

Salman, Abbas Washeel; Haque, Rosenani Anwaeul; Kadhim, Mustafa Mohammed; Malan, F.P. (Frederick); Ramasami, Ponnadurai (Elsevier, 2019-12)

Please read abstract in the article.
Orientation of trimethylolethane cyclic phosphite in rhodium complexes : structure of [Rh(CH3COCHCOCH3)(CO)(P(OCH2)3CCH3)]

Van Rooyen, Petrus H.; Conradie, Jeanet (Elsevier, 2016-06)

Density functional theory calculations showed that rotation of the (P(OCH2)3CCH3) group in the rhodium-acetylacetonato complex [Rh(acac)(CO)(P(OCH2)3CCH3)] has a negligible influence on the energy of the complex. Density ...

Now showing items 1-20 of 29

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Browsing Research Articles (Chemistry) by Subject "Density functional theory (DFT)"

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