Unanswered Questions
1,264 questions with no upvoted or accepted answers
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How to define the initial guess for the electron density?
This is a technical question. If I have a one-dimensional box of length L, and an electron density existing in the box and integrating to N electrons. And if I want to determine the electron density ...
6
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I found transition states (TS), but calculations aren't supported by experiment. Do I look for more TSs or somewhere else?
I'm using Gaussian to investigate a catalyst system.
Experimental evidence showed that one of three analogues (R = phenyl, Ph), yielded a benzosultam
when treated with 2,4,6-...
- 44.1k
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Mechanism for the decomposition of HI
I've been trying to find the mechanism for the gas phase decomposition of hydrogen iodide:
$$\ce{ 2 HI (g) <=> H2 (g) + I2 (g)} $$
Anyone know of sources where I can get information on this? I ...
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How to compare the oxidizing power of perhalate ions
In my book the oxidizing power in descending order of the following is given as: $\ce{BrO4-} > \ce{IO4-} > \ce{ClO4-}$
My doubt is regarding their order of oxidizing tendency.
I thought that ...
CommunityBot
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6
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Methylation of perchlorate
I am exploring (non-experimentally!) the methylation of a perchlorate precursor, either the acid or pre-existing salts, to produce the alkali methyl perchlorate. The methylating agent would be methane ...
CommunityBot
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5
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Which alloy forms the thinnest sulfide surface passivation layer?
Metal sulfides seem to often form thick layers on alloy surfaces exposed to molten $\ce{S}$. Are there alloy surfaces capable of passivation with $\ce{S}$ before the layer thickness reaches $\pu{1 nm}$...
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5
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N2 HOMO-LUMO Gap calculation
I am thinking about calculating the HOMO-LUMO energy gap for $\ce{N2}$ molecule.
I thought I could model this as a particle in a box problem to find $E_\text{HOMO}$ and $E_\text{LUMO}$.
The formula I ...
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Combining two overlapping wavefunctions
Let's assume that we solved the many-body Schrödinger equation for two molecules and we can now write their wave functions as
$$
|\Psi_1\rangle = O_1|\operatorname{vac}\rangle\,,\\
|\Psi_2\rangle = ...
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Will charcoal (carbon) oxidize in the air?
Wikipedia — Carbon sequestration claims that burying charcoal into the soil offsets $\ce{CO2}$ and thus reduces the greenhouse effect:
In the soil, the biochar carbon is unavailable for oxidation to $...
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Does chromium(III) oxide react with or dissolve in liquid sulfur dioxide?
Liquid $\ce{SO2}$ (b.p. −10 °C) is known as a versatile solvent (yet not particularly pleasant to work with) for a wide range of organic and inorganic compounds having limited solubility in ...
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Is the formation of nitrogen dioxide spontaneous?
I was studying Thermodynamics from my Chemistry textbook (page 181-182, section 6.6 (a)).
I have a question regarding the following text from my book.
Now let us examine the following reactions:
$$\...
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Aren't electrophilic addition reactions of alkenes also nucleophilic addition reactions?
And if they are nucleophilic substitution reactions as well, then why do we not call them "electrophilic and nucleophilic addition reactions of alkenes"?
Consider the reaction between ethene ...
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Meaning of $^2[\,1/2]$ terms in atomic spectroscopy
I was trying to analyze some atomic emission spectroscopy data and I encountered unfamiliar notation of the terms for me.
Commonly, the electronic states of the atoms can be described by quantum ...
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What determines the kind of Bravais lattice structure (body-centred cubic, hexagonal, etc) a transition metal shows?
With the exception of Zn, Hg, Cd and Mn transition metals most transition metals have only one kind of lattice structure at room temperature. Another trend I noticed was that Groups 3 and 4 have ...
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Explanation of the trans-effect (thermodynamic and kinetic) for octahedral transition metal complexes
The thermodynamic trans effect refers to the ground state weakening of the metal-ligand bond in a complex by a ligand trans to it. The kinetic trans effect is the lablisation of a ligand in a complex ...
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