Search Results - "Shakib, F.A."

Stable C 20− n Si n heterofullerenes ( n ⩽ 8): A DFT approach by Momeni, M.R., Shakib, F.A.

“…Through sequential Si doping at eight symmetric positions on C 20, some stable C 20- n Si n heterofullerenes (n ⩽ 8) are obtained none of which collapse to…”
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Density functional investigation of metal encapsulated X@C 12Si 8 heterofullerene (X=Li +, Na +, K +, Be 2+, Mg 2+, Ca 2+, Al 3+, Ga 3+) by Shakib, F.A., Momeni, M.R.

“…The stability and the possible application of our recently reported SiC heterofullerenes inspire the investigation of their further stabilization through ion…”
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Stable C20−nSin heterofullerenes (n⩽8): A DFT approach by Momeni, M.R., Shakib, F.A.

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Isolation: A strategy for obtaining highly doped heterofullerenes by Shakib, F.A., Momeni, M.R.

“…Isolating the dopants by means of CC double bonds is an applicable strategy for obtaining highly doped stable heterofullerenes. [Display omitted] ► Isolation…”
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Estimating the stability and reactivity of acyclic and cyclic mono-heteroatom substituted germylenes: A density functional theory investigation by Sojoudi, A., Shakib, F.A., Momeni, M.R., Imani, M., Shojaee, S.

“…[Display omitted] ► Capability of only one heteroatom in stabilization of germylenes. ► Unsaturated five-membered germylenes are less stabilized than the…”
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A DFT study on the structural and electronic properties of Td and C2 symmetry C24X4 and C22X6 heterofullerenes (X=B, Al, N, and P) by Poursalemi, F., Azarsa, A., Momeni, M.R., Shakib, F.A.

“…[Display omitted] ► Doping of four and six B, Al, N, and P on C28 leads to Td and C2 symmetry heterofullerenes.► Aromatic C24N4 and C22N6 are the most stable…”
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Beyond conventional N-heterocyclic silylenes: A density functional approach toward structural features and catalytic applications by Momeni, M.R., Shakib, F.A.

“…[Display omitted] ► We introduce novel silylenes enjoying stabilizing effect of only one heteroatom. ► Cyclization and unsaturation of acyclic species are…”
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Stable silylenes with acyclic, cyclic, and unsaturated cyclic structures: Effects of heteroatoms and cyclopropyl α-substituents at DFT by Kassaee, M.Z., Najafi, Z., Shakib, F.A., Momeni, M.R.

“…The effects of alkyl, amino, phosphino, oxy, and thio moieties on the stability, multiplicity and reactivity of α-cyclopropylsilylenes with acyclic, cyclic,…”
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Monoheteroatom substituted six-membered carbenes: A computational survey of stability and reactivity by Momeni, M.R., Shakib, F.A.

“…1-(X)-3,3-dimethyl-2-cyclohexanylidenes, where X = amino, oxy, phosphino, and thio, are compared and contrasted to probe the effect of monoheteroatom…”
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Density functional investigation of metal encapsulated X@C12Si8 heterofullerene (X=Li+, Na+, K+, Be2+, Mg2+, Ca2+, Al3+, Ga3+) by SHAKIB, F. A, MOMENI, M. R

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Pyridine derived N-heterocyclic germylenes: A density functional perspective by Kassaee, M.Z., Momeni, M.R., Shakib, F.A., Ghambarian, M.

“…Two novel germylenes, 1a and 3a, are found 29.2 and 15.4 kcal/mol more stable than their corresponding aromatic germapyridine isomers. From a kinetic…”
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Effects of α-cyclopropyl on heterocyclic carbenes stability at DFT by Kassaee, M.Z., Momeni, M.R., Shakib, F.A., Najafi, Z., Zandi, H.

“…α‐Cyclopropyl stability impacts on singlet and triplet heterocyclic carbenes with acyclic, cyclic, and cyclic‐unsaturated structures are compared and…”
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A DFT study on pyridine-derived N-heterocyclic carbenes by Kassaee, M.Z., Shakib, F.A., Momeni, M.R., Ghambarian, M., Musavi, S.M.

“…To appreciate the chemistry of N-heterocyclic carbenes (NHCs), eight carbenic tautomers of pyridine (azacyclohexadienylidenes) are studied at…”
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Toward stable N-heterocyclic silylenes at theoretical levels by Kassaee, M.Z., Zandi, H., Momeni, M.R., Shakib, F.A., Ghambarian, M.

“…To appreciate the chemistry of N-heterocyclic silylenes, eight silylenic isomers derived from 2-, 3-, and 4-silapyridines ( 1, 2, and 3, respectively) are…”
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How steric effects favor thiepins over their benzene sulfide tautomers at theoretical levels? by Kassaee, M.Z., Musavi, S.M., Momeni, M.R., Shakib, F.A., Ghambarian, M.

“…The change of enthalpies, energy differences, activation energies and equilibrium constants (at 298 K), for valence tautomerizations between 2,7-di(X)benzene…”
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