DFT study and NBO analysis of the metallotropic shifts in cyclopentadienyl(trimethyl)silane, -germane and -stannane

Nori‐Shargh, Davood; Roohi, Fahimeh; Deyhimi, Farzad; Naeem-Abyaneh, Reza

doi:10.1016/j.theochem.2006.01.011

Cited by 24 publications

(9 citation statements)

References 21 publications

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“…During this study we report the optimized geometries and infrared spectral measurements, assignments and electronic structure calculations for compounds. The structures of compounds have been optimized by the density functional theory (DFT) based method at B3LYP/ LANL2DZ levels of theory, using the Gaussian 03 package of programs [12][13][14]. The comparison between theory and experiment is made.…”

Section: Introductionmentioning

confidence: 99%

Density functional theory studies on the structure, vibrational spectra of three new tetrahalogenoferrate (III) complexes

Ghammamy¹,

Mehrani²,

Rostamzadehmansor³

et al. 2011

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Three new tetrahalogenoferrate (III) complexes with the general formula (R)4N[FeCl3X]– in that (X=F-,Cl-,Br-) synthesized by the reaction of FeCl3 with (C2H5)4NF, (CH3)4NCl and (C4H9)4NBr salts in anhydrous CH3CN. These were characterized by elemental analysis, IR, UV/Visible and 81Br-NMR spectroscopy. The optimized geometries and frequencies of the stationary point are calculated at the B3LYP/LANL2DZ level of theory. Harmonic vibrational frequencies and infrared intensities for FeCl3F-, FeCl4- and FeCl3Br- are studied by means of theoretical and experimental methods. The calculated frequencies are in reasonable agreement with the experiment values

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Section: Introductionmentioning

confidence: 99%

Density functional theory studies on the structure, vibrational spectra of three new tetrahalogenoferrate (III) complexes

Ghammamy¹,

Mehrani²,

Rostamzadehmansor³

et al. 2011

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“…During this study we report the optimized geometries and infrared spectral measurements; assignments and electronic structure calculations for compounds. The structures of compounds have been optimized by the density functional theory (DFT)-based method at B3LYP/6-311G levels of theory, using the Gaussian 03 package of programs [12][13][14]. The comparison between theory and experiment is made.…”

Section: Introductionmentioning

confidence: 99%

Synthesis and characterization of three new fluorovanadate complexes: N(C2H5)4+[VOF4]−, N(CH3)4+[VOF3Cl]−, N(C4H9)4+[VOF3Br]− and theoretical calculations of VOF4−, VOF3Cl− and VOF3Br− ions

Rostamzadehmansor

Rajaei

Ghammamy

et al. 2008

Journal of Fluorine Chemistry

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“…r* C2-X , LP 3 X C1 ? r* C2-X ) in compounds 1-4 stability, reactivity, and dynamic behaviors of chemical compounds [37][38][39][40][41][42][43].…”

Section: Computational Detailsmentioning

confidence: 99%

Complete basis set, hybrid-DFT study, and NBO interpretations of the conformational behavior of 1,2-dihaloethanes

Nori‐Shargh

Boggs

2010

Struct Chem

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The conformational behavior of 1,2-difluoroethane (1), 1,2-dichloroethane (2), 1,2-dibromoethane (3), and 1,2-diiodoethane (4) have been analyzed by means of complete basis set CBS-QB3, hybrid-density functional theory (B3LYP/Def2-TZVPP) based methods and natural bond orbital (NBO) interpretation. Both methods showed the expected greater stability of the gauche conformation of compound 1 compared to its anti conformation. Contrary to compound 1, the anti conformations of compounds 2-4 are more stable than their gauche conformation. The stability of the anti conformation compared to the gauche conformation increases from compound 1 to compound 4. The NBO analysis of donor-acceptor (r ? r*) interactions showed that the generalized anomeric effect (GAE) is in favor of the gauche conformation of compound 1. Contrary to compound 1, GAE is in favor of the anti conformations of compounds 2-4. The GAE values calculated (i.e., GAE anti -GAE gauche ) increase from compound 1 to compound 4. On the other hand, the calculated dipole moment values for the gauche conformations decrease from compound 1 to compound 4. In the conflict between the GAE and dipole moments, the former succeeded in accounting for the increase of the anti conformation stability from compound 1 to compound 4. There is a direct correlation between the calculated GAE,The correlations between the GAE, bond orders, total steric exchange energies (TSEEs), DG Anti-Gauche , DG à (Gauche ? Gauche 0 , C 2v ), DG à (Anti ? Gauche, C 2 ), dipole-dipole interactions, structural parameters, and conformational behaviors of compounds 1-4 have been investigated.

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DFT study and NBO analysis of the metallotropic shifts in cyclopentadienyl(trimethyl)silane, -germane and -stannane

Cited by 24 publications

References 21 publications

Density functional theory studies on the structure, vibrational spectra of three new tetrahalogenoferrate (III) complexes

Density functional theory studies on the structure, vibrational spectra of three new tetrahalogenoferrate (III) complexes

Synthesis and characterization of three new fluorovanadate complexes: N(C2H5)4+[VOF4]−, N(CH3)4+[VOF3Cl]−, N(C4H9)4+[VOF3Br]− and theoretical calculations of VOF4−, VOF3Cl− and VOF3Br− ions

Complete basis set, hybrid-DFT study, and NBO interpretations of the conformational behavior of 1,2-dihaloethanes

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