Recent questions in Chemistry

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What is the rate constant for the reaction between hydrogen gas and chlorine gas at room temperature, using quantum chemical calculations?

asked Jan 31 in Computational Chemistry by CherylYoul4 (290 points)

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1 answer 63 views

What is the rate constant for the hydrogen abstraction reaction between ethane and the hydroxyl radical (OH) in the gas phase at room temperature (298K)? Use quantum chemical calculations to determine the activation energy and frequency factor for this reaction.

asked Jan 31 in Computational Chemistry by GladysBleakl (730 points)

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1 answer 52 views

What is the calculated vibrational frequency of the carbon-oxygen double bond in the molecule ethylene oxide, and how does this frequency compare to the corresponding frequency for a single carbon-oxygen bond? Use quantum chemical calculations to determine the infrared spectra for both bonds, and explain the differences in the spectra.

asked Jan 31 in Quantum Chemistry by LoriMacdouga (270 points)

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1 answer 65 views

What is the concentration of lead ions in a water sample collected from a contaminated site? Use atomic absorption spectroscopy to quantify the lead ions in the sample and report your results in ppm.

asked Jan 31 in Analytical Chemistry by MarcelaBrink (250 points)

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1 answer 8 views

What is the calculated bandgap of a silicon crystal using Density Functional Theory (DFT) calculations, with a lattice parameter of 5.43 Å? How does the calculated bandgap compare to experimental values reported in the literature?

asked Jan 31 in Computational Chemistry by MargaretNeud (810 points)

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1 answer 62 views

What is the unidentified compound present in a given sample, and what is its molecular weight, using mass spectrometry?

asked Jan 31 in Analytical Chemistry by MaurineAbe9 (270 points)

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1 answer 67 views

What is the dipole moment of a H2O molecule? Use ab initio calculations to determine the dipole moment of the H2O molecule at the ground state.

asked Jan 31 in Computational Chemistry by AhmadMontero (290 points)

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1 answer 59 views

What is the optimized geometry and electronic structure of the transition metal complex [Fe(CN)6]4- using ab initio calculations?

asked Jan 31 in Computational Chemistry by ErvinHoneycu (190 points)

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1 answer 69 views

What is the standard enthalpy change for the combustion of methane (CH4) gas to form carbon dioxide (CO2) gas and water (H2O) at 298 K? Use quantum chemistry calculations to determine the necessary thermodynamic properties of CH4, CO2, and H2O to solve the problem.

asked Jan 31 in Quantum Chemistry by BetsyHides32 (390 points)

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1 answer 66 views

Calculate the standard enthalpy of formation (ΔHf°) for hydrogen peroxide using quantum chemistry calculations.

asked Jan 31 in Quantum Chemistry by SimoneOppen7 (230 points)

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1 answer 53 views

Calculate the standard enthalpy of formation (\Delta H_{f}^{\circ}) for Carbon dioxide (CO_2) using quantum chemical calculations.

asked Jan 31 in Quantum Chemistry by ConradKnatch (230 points)

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1 answer 72 views

What is the standard enthalpy change (∆H°) for the reaction: 2H2O(l) + 2O2(g) → 4H2O(l) at 25°C? Calculate the value using quantum chemical methods and compare it to the experimental value.

asked Jan 31 in Quantum Chemistry by DonnaAuger4 (490 points)

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1 answer 70 views

What is the structure of Compound X? Use nuclear magnetic resonance spectroscopy (NMR) to determine the functional groups present and their respective positions in the molecule.

asked Jan 31 in Analytical Chemistry by EbonyGulley3 (350 points)

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1 answer 64 views

What is the electronic band structure of a crystal with a face-centered cubic (FCC) lattice of aluminum atoms, as calculated by density functional theory?

asked Jan 31 in Computational Chemistry by LuellaLind54 (250 points)

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1 answer 72 views

What is the theoretical electronic band gap of a newly synthesized perovskite material with the chemical formula ABX3? Calculate the electronic band gap using a computational method such as density functional theory (DFT) and compare it with the experimental value to assess the accuracy of the computational approach.

asked Jan 31 in Quantum Chemistry by LakeishaAkin (310 points)

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1 answer 55 views

What is the electronic structure of Fe(CO)₅ using ab initio calculations?

asked Jan 31 in Computational Chemistry by MayraCrowthe (350 points)

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1 answer 58 views

What are the key environmental regulations in place in your state/country, and how effective have they been in protecting the environment?

asked Jan 31 in Environmental Chemistry by AureliaWorsh (250 points)

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1 answer 61 views

What is the mechanism of the reaction between ethanol and HBr? Draw the complete mechanism, including any intermediates formed during the process. Be sure to explain the key steps involved in the reaction and the overall reaction mechanism.

asked Jan 31 in Organic Chemistry by WolfgangThor (290 points)

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1 answer 50 views

What is the probability of a gas-phase reaction between methane and chlorine producing methyl chloride at a temperature of 500 K using Monte Carlo simulations?

asked Jan 31 in Computational Chemistry by SheenaRing0 (290 points)

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1 answer 65 views

What vibrational frequencies and infrared spectra results would be obtained for the molecule acetic acid (CH3COOH) using the quantum mechanical method of calculation?

asked Jan 31 in Quantum Chemistry by JeanGertz702 (410 points)

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