Recent questions in Quantum Chemistry

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How does the degree of conjugation affect the electronic and optical properties of a polymer, and how can this be accurately calculated using quantum chemistry methods?

asked Feb 19 in Quantum Chemistry by Miguel37A006 (2.3k points)

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1 answer 30 views

What is the correlation between the electronic structure and magnetic properties of transition metal complexes? How can we predict the magnetic behavior of these complexes using quantum chemistry calculations?

asked Feb 19 in Quantum Chemistry by RebekahH3016 (1.9k points)

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How does the coordination geometry affect the electronic and magnetic properties of transition metal complexes?

asked Feb 19 in Quantum Chemistry by JaneW5862561 (1.8k points)

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How does the coordination geometry of metal ions affect the electronic and magnetic properties of metal-organic frameworks, and what is the relationship between the metal ion's oxidation state and these properties?

asked Feb 19 in Quantum Chemistry by VickieDuffie (1.8k points)

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1 answer 29 views

How does the coordination geometry of a transition metal complex affect its electronic and magnetic properties?

asked Feb 19 in Quantum Chemistry by PeggyBednall (1.9k points)

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What is the relationship between the conjugation length of a polymer and its optical properties, such as absorption and emission spectra? How can we calculate the excited states of conjugated polymers using quantum mechanical methods?

asked Feb 19 in Quantum Chemistry by OlgaMoonligh (2.2k points)

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1 answer 32 views

How does the conjugation length of a polymer affect its electronic and optical properties, such as its energy levels and absorption spectrum?

asked Feb 19 in Quantum Chemistry by TajSanford4 (2.2k points)

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1 answer 35 views

How does the configuration and geometry of a molecule affect its ability to conduct electricity at the nanoscale?

asked Feb 19 in Quantum Chemistry by BlairMorrill (1.9k points)

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1 answer 33 views

How does the change in the oxidation state of a molecule affect its electronic structure and the rate of electron transfer reactions?

asked Feb 18 in Quantum Chemistry by DoloresLocke (1.7k points)

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1 answer 38 views

How does the change in the oxidation state of a molecule affect its electron transfer processes and redox reactions, and what quantum mechanical principles can be used to predict and understand these changes?

asked Feb 18 in Quantum Chemistry by RemonaPinto (1.8k points)

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1 answer 42 views

How does the change in the oxidation state of a molecule affect its electron transfer processes and reaction kinetics in redox reactions?

asked Feb 18 in Quantum Chemistry by CorrineHampt (2.4k points)

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1 answer 48 views

How does the change in temperature affect the energy transfer processes in a molecule, and what is the relationship between temperature and the rate of molecular dynamics?

asked Feb 18 in Quantum Chemistry by WaldoBeak339 (2.2k points)

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1 answer 41 views

How does the change in temperature affect the rate of electron transfer in a redox reaction between iron and copper ions in an aqueous solution, according to the principles of quantum chemistry?

asked Feb 18 in Quantum Chemistry by GiselleDange (1.6k points)

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1 answer 41 views

How does the change in ligands affect the electronic and magnetic properties of transition metal complexes, and what is the theoretical basis for predicting these changes using quantum chemistry methods?

asked Feb 18 in Quantum Chemistry by StephaineCro (1.8k points)

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1 answer 36 views

How does the change in energy of an electron during a redox reaction impact the overall reaction rate? Provide specific examples.

asked Feb 18 in Quantum Chemistry by BroderickHom (2.1k points)

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1 answer 39 views

How does the change in the electronic and optical properties of perovskite materials affect the efficiency of solar cells made from these materials?

asked Feb 18 in Quantum Chemistry by BarryEisenbe (2.3k points)

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1 answer 30 views

How does the calculation of the vertical excitation energies and oscillator strengths of a molecule change when different levels of theory are employed, such as time-dependent density functional theory (TDDFT) versus coupled-cluster theory?

asked Feb 18 in Quantum Chemistry by ClaritaSifue (1.8k points)

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1 answer 36 views

How does the calculation of molecular vibrational frequencies and infrared spectra help in identifying the presence of functional groups in organic molecules?

asked Feb 18 in Quantum Chemistry by MaricelaBevi (1.9k points)

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1 answer 28 views

How does the calculation of molecular orbitals provide information about the electronic structure and chemical properties of a molecule, and how can this information be used to predict its reactivity in chemical reactions?

asked Feb 18 in Quantum Chemistry by LinCheatham (2.0k points)

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1 answer 36 views

How does the calculation of excited electronic states enable the prediction of optical properties such as absorption and emission spectra in a particular chemical compound?

asked Feb 18 in Quantum Chemistry by ClemmieBalfe (2.4k points)

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