Unanswered Questions
8,396 questions with no upvoted or accepted answers
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How to calculate transition dipole moment from two known wavefunctions
I am interested in calculating the transition dipole moment (TDM) from the information from two wavefunctions of different states. This is somewhat similar to calculating the molecular dipole moment ...
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Do Cyclohexane-1,3-diones Give Positive Haloform Reactions?
Recently a post appeared on ChemSE asking why cyclohexane-1,3-dione (dihydroresorcinol) 1a doesn’t give a positive iodoform test. Unfortunately, the post was subsequently taken down after several ...
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Manuals for a Cahn TG-171 Thermogravimetric Analyzer
Recently a Cahn TG-171 Thermogravimetric Analyzer was donated to my school. We did not get a service or user's manual with it, and some of it still needs to be put back together.
I have tried to ...
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Can we use phosphorous triiodide in Hell-Volhard-Zelinsky reaction?
With the help of HVZ reaction, we can get alpha-chloro or alpha-bromo carboxylic acid.
But can we make alpha-iodocarboxylic acid with the help of HVZ reaction? I could not find any reference of HVZ ...
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Tetrahedrane Properties and Analogs
I took a look into some tetrahedrane ($\ce{C4H4}$) analogs, platonic hydrocarbon, basically very strained tetrahedral geometry at every carbon. I was wondering what will be the predicted delta H of ...
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What is d-orbital collapse?
When I was perusing the works of Schwarz on atomic structure, I came across the unfamiliar term of d-orbital collapse.
He describes it as a variation in energetic sequence from group 1 to 3 elements ...
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15
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Rotation around CC bond in 1,2-dioxetane: transition states and local minimum structures
TLDR:
What: Potential energy surface associated with rotation around CC bond in the ring-opened version of 1,2-dioxetane.
How: State average(4)-CASSCF(12,10)/VTZP constrained geometry optimizations ...
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What is the largest coupled cluster calculation that has ever been done (as of March 2019)?
I am doing some research and trying to make sure the numbers I am reporting are accurate.
I found that the paper by Sylvetsky et. al. says:[1]
We were, however, able to complete a ...
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13
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MNDO integrals in the global coordinate system
In MNDO and its descendants (Sewart's PMx models, Austin's AM1, MNDO/d, etc.), the nonvanishing two-center two-electron "coulomb integrals" are evaluated via a classical multipole expansion in a local ...
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12
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Rationalising diastereoselectivity of hydroboration using stereoelectronics
Using bulky reagents such as 9-BBN, hydroboration is often highly diastereoselective, giving rise to the 1,2-anti diastereomer:
This is easily explained using a steric argument, with the major ...
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12
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Green colour resulting from the formation of pi complex
Peter Sykes mentions in Guidebook to Mechanism in Organic Chemistry (6th ed.) on p.132 that there would significant differences in physical properties of the resultant mixture when we:
React ...
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12
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Calculating Triplet-Triplet Spin-Orbit Coupling
According to the Q-Chem manual [1], the singlet-triplet spin-orbit couplings between a singlet excited state $I$ and a triplet excited state state $J$ is:
$$\langle\Phi_\text{singlet}^I|\hat{\mathrm H}...
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Aza-enolates: why no reaction at N
My understanding is that aza-enolates have an advantage over enamines in enolate-type alkylations because the reaction at N is less likely. As a result, unactivated electrophiles can be used (i.e. ...
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Accuracy of quantum chemistry calculations on iodine neglecting relativistic effects
Triiodothyronine is a molecule with three iodine atoms. If we attempted to calculate its properties with ab initio methods like Hartree-Fock or more complicated ab initio methods which included ...
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Why do alpha-hydroxy ketones respond positively to Tollens', Fehling's, Benedict's, Schiff's and HgCl2 tests?
I learnt from a certain textbook that aldehydes and formic acid respond positively to Tollens', Fehling's, Benedict's, Schiff's and HgCl2 tests.
However, in another textbook I read that even alpha-...
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