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  1. No Access

    Article

    DFT STUDY OF NEWP-HETEROCYCLIC SILYLENES

    Following our quest for new divalents, we report the synthesis of P-heterocyclic silylenes (PHSis) by adding from one to four phosphorous atoms to saturated cyclopentasilylene (1) and unsaturated cyclopentasilyle...

    M Ayoubi-Chianeh, M Z Kassaee in Journal of Structural Chemistry (2020)

  2. No Access

    Article

    Novel Magnetic Chitosan Hydrogel Film, Cross-Linked with Glyoxal as an Efficient Adsorbent for Removal of Toxic Cr(VI) from Water

    A novel magnetic chitosan hydrogel film, cross-linked with glyoxal (Fe3O4NPs/CS/glyoxal), has been synthesized and used as an easily reusable adsorbent for 80–90 % removal of toxic Cr(VI) from water. A pseudo-sec...

    Maryam Mirabedini, M. Z. Kassaee… in Arabian Journal for Science and Engineering (2017)

  3. No Access

    Article

    C20−n Ge n heterofullerenes (n = 5–10) on focus: a density functional perspective

    We are focusing our calculations on the structural stabilities and electronic properties of six novel C20−n Ge n heterofullerenes, with n = 5–10, ...

    M. Koohi, M. Z. Kassaee, M. Ghavami… in Monatshefte für Chemie - Chemical Monthly (2015)

  4. No Access

    Article

    Synthesis of amidoalkyl naphthols via AlCl3 functionalized silica-coated Fe2O3 magnetic nanoparticles as a new, efficient, and eco-friendly catalyst

    Nano γ-Fe2O3@SiO2–AlCl2 is synthesized and applied as a recyclable catalyst for cost-effective synthesis of amidoalkyl naphthols, from aldehydes, 2-naphthols, and amides (or urea). This heterogeneous catalyst enh...

    M. Ghader, M. Z. Kassaee in Journal of the Iranian Chemical Society (2015)

  5. No Access

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    Reaching for cyclacenes and short nanotubes through Si substitutions as studied by DFT calculations

    Based on density functional theory (DFT) calculations, [6]6–10 cyclacenes are made more stable through alternate Si atom substitutions. The ground states of the latter are singlet closed-shell, while those of the...

    M. Z. Kassaee, H. Zandi, H. Aref Rad… in Monatshefte für Chemie - Chemical Monthly (2013)

  6. No Access

    Article

    Efficient synthesis of pyrano[3,2-c]pyridines via a green and catalyst-free method at ambient temperature, and related DFT calculations

    Twelve medicinally important pyrano[3,2-c]pyridine derivatives were precipitated, with high yields, from ethanol solutions of malononitrile and (E)-3,5-bis(benzylidene)-4-piperidones at ambient temperature, requi...

    Shahnaz Rostamizadeh, M. Z. Kassaee… in Monatshefte für Chemie - Chemical Monthly (2013)

  7. No Access

    Article

    Nanosteel synthesis via arc discharge: media and current effects

    Size, purity, yield, and morphology of arc-synthesized nanosteel particles are altered by the employed currents (50, 80, and 100 A/cm2), as well as the media [nitrogen, open air, ethylene glycol, and distilled wa...

    F. Buazar, A. Cheshmehkani, M. Z. Kassaee in Journal of the Iranian Chemical Society (2012)

  8. No Access

    Article

    A theoretical quest for graphene nanoribbons: effects of nitrogen substitution on the ground state alteration

    The effects of nitrogen substitution on the multiplicity of two sets of [X,Y] graphene nanoribbons, including peri region as well as peri-bay region substituted species, are calculated at B3LYP/6-31G* density fun...

    M. Z. Kassaee, M. Majdi, H. Aref Rad… in Monatshefte für Chemie - Chemical Monthly (2012)

  9. No Access

    Article

    Stable α-heteroatom-free dialkylcarbenes: a DFT study

    The stability of the singlet dicyclopropylcarbene (ΔE S–T = 15.3 kcal/mol, 1) is increased not only by cyclization to 2,5-dicyclopropylcyclopentanylidene (ΔE S–T = ...

    M. Z. Kassaee, M. R. Momeni in Structural Chemistry (2011)

  10. No Access

    Article

    In situ formation of silver nanoparticles in PMMA via reduction of silver ions by butylated hydroxytoluene

    Silver nanoparticles (Ag NPs) were efficiently generated by in situ reduction of silver ions via butylated hydroxytoluene (BHT), in poly(methyl methacrylate). The characterization of Ag/PMMA by TEM, SEM, XRD, ...

    M. Z. Kassaee, M. Mohammadkhani, A. Akhavan, R. Mohammadi in Structural Chemistry (2011)

  11. No Access

    Article

    Carbon–nitrogen nanorings and nanoribbons: a theoretical approach for altering the ground states of cyclacenes and polyacenes

    Carbon–nitrogen nanorings with formulae (CN)2n and in the form of [n]pyrazine cyclacenes appear either as closed-shell singlets (SCS) for n = 5, 10, and 12, or open-shell singlets (SOS

    M. Z. Kassaee, H. Aref Rad, S. Soleimani Amiri in Monatshefte für Chemie - Chemical Monthly (2010)

  12. No Access

    Article

    Novel α-spirocyclic (alkyl)(amino)carbenes at the theoretical crossroad of flexibility and rigidity

    Spirocyclic (alkyl)(amino)carbenes (CAACs) with reasonable conformations of cyclopropyl, cyclobutyl, cyclopentyl, and cyclohexyl substituents in the position α to the carbenic center are investigated at B3LYP/...

    M. Z. Kassaee, M. R. Momeni, F. A. Shakib, M. Ghambarian… in Structural Chemistry (2010)

  13. No Access

    Article

    ZnO-nanoparticle-promoted synthesis of polyhydroquinoline derivatives via multicomponent Hantzsch reaction

    Zinc oxide nanoparticles are used as an effective and reusable catalyst for one-pot, four-component couplings of aldehydes, dimedone, active methylene compounds, and ammonium acetate to produce polyhydroquinol...

    M. Z. Kassaee, Hassan Masrouri… in Monatshefte für Chemie - Chemical Monthly (2010)

  14. No Access

    Article

    Novel quintet and triplet (nitrenoethynyl)halomethylenes at theoretical levels

    Coupling of a local triplet carbene with a local triplet nitrene through an acetylene linkage gives a new brand of high spin quintet minima ( ...

    M. Z. Kassaee, S. Soleimani-Amiri, M. Majdi, S. M. Musavi in Structural Chemistry (2010)

  15. No Access

    Article

    Nano iron oxide with the neural-network morphology

    To improve network-functioning, an arc discharge method was developed for the synthesis of nano iron oxide with “neuralnetwork” morphology. Iron wires with diameters of 0.01–0.05 cm were subjected to currents ...

    M. Z. Kassaee, M. Ghavami, A. Cheshmehkani… in Journal of the Iranian Chemical Society (2009)

  16. No Access

    Article

    Structures and bonding patterns of nanoannular carbon clusters (C4–C20) through AIM analyses

    Structures, binding energies, harmonic frequencies, dipole moments, HOMO–LUMO energy gaps and particularly atoms in molecules (AIM) analyses of some nanoannular carbon clusters (C4–C20) are investigated at B3LYP/...

    M. Z. Kassaee, S. M. Musavi, A. Akhavan, M. D. Esrafili in Structural Chemistry (2009)

  17. No Access

    Article

    Effects of fused benzene rings on tautomerizations and inversions of benzo, azabenzo, and oxabenzocycloheptatrienes at theoretical levels

    Biologically important bicyclic species, including 6H-, 6H-6-aza-, and 6-oxabenzocycloheptatrienes (in which the benzene moiety is fused meta with respect to the tetrahedral constituents: –CH2–, –NH–, and –O–, re...

    M. Z. Kassaee, M. R. Momeni, F. A. Shakib, M. Ghambarian… in Structural Chemistry (2009)

  18. No Access

    Article

    On the selenepin/benzene selenide valence tautomerizations: electronic and steric effects at theoretical levels

    Tautomerization in selenepin (1) benzene⇌selenide (2) binary system is found to favor, 2, at HF, MP2, and B3LYP levels, using 6-311G* basis set. Electronic effects appear to have small effects on 1⇌2 equilibria a...

    M. Z. Kassaee, S. M. Musavi, M. Majdi in Structural Chemistry (2009)