We’re rewarding the question askers & reputations are being recalculated! Read more.

Questions tagged [reference-request]

This tag is for questions looking for a single specific, or a small number of (citable) references.

Filter by
Sorted by
Tagged with
7
votes
1answer
181 views

Different chemoselectivity of transition metals in catalytic hydrogenation

I am quoting my Clayden et al 2nd edition: Some catalysts are particularly selective towards certain classes of compound – for example, Pt, Rh and Ru will selectively hydrogenate aromatic ...
2
votes
0answers
96 views

Reference for assignment of symmetry (term symbols) of electronic states

I am looking for a textbook and/or internet resource where I can find the reference for assignment of symmetry of electronic states systematically. For example, $$ \ce{^1\Delta^{}_{g}}, \ce{^3\Sigma^{...
5
votes
2answers
61 views

Where can I find ranges of isotope abundances?

I'd like to know how much stable isotopes like $\ce{^{13}C}$, $\ce{^2H}$, $\ce{^{17}O}$ and $\ce{^{18}O}$ deviate from their natural abundances in the earth's crust among all possible compounds we may ...
1
vote
0answers
80 views

Where can I find a downloadable database of basic physical and chemical properties?

The web has many online databases of properties of compounds locked behind search interfaces, but I can't find anything you can actually download. I want a corpus of data that might allow me to, say, ...
1
vote
1answer
337 views

Where can I find (citable) FTIR spectra of CuCl and CuCl2?

I can't seem to find any published/citable infrared (FTIR) spectra in the 4000-400 cm-1 range of CuCl and CuCl2. Does anyone know of a source available, either free or paid?
6
votes
2answers
2k views

Hash and Wedge nomenclature

One of the first things learnt in organic chemistry is that wedged bonds can be thought of as bonds coming out of the plane of the paper towards you, and hashed bonds can be thought of as bonds going ...
4
votes
2answers
123 views

Solubility curve for uranium hexafluoride (in any solvent)

I am doing a project and need a solubility curve or at least solubility data for uranium hexafluoride in any substance. It is impossible for water because $\ce{UF6}$ reacts violently with $\ce{H2O}$. ...
3
votes
1answer
524 views

What is a topological isomer?

I'm working on a project where I have to understand the concept of topological isomer. I found a review or two containing the idea but I couldn't find a book or a detailed description of what a ...
3
votes
0answers
201 views

How to get the SMILES from structure without software?

Usually I use online programs and structure drawing tools to find the SMILES of a compound. How to find the SMILES without software? Where to find resources to learn it?
4
votes
1answer
394 views

What exactly does the “per mole” unit of heat of atomization mean?

I am facing a confusion in the definition of the standard enthalpy of atomization. The confusion arises because of the "per mole" in its units ($\pu{kJ mol^-1}$). My question: When I say "per mole", ...
23
votes
1answer
2k views

Theoretical basis behind orbital correlation diagram for pericyclic reactions

When discussing pericyclic reactions, the Woodward-Hoffman rules allow one to predict whether a reaction will be thermally/photochemically allowed. This has been discussed in many questions on chem.SE,...
1
vote
1answer
32 views

Does anyone have information about Piquet and Calitet (chemists)?

I was given a set of names of chemists to research and one of them was actually a duo that I understand to have been French chemists (at least their last names suggest it). I have queried and queried ...
2
votes
0answers
92 views

Brownian motion of colloids at high density

Colloidal particles in dilute suspensions tend to perform a universal type of Brownian motion at finite temperature, according to the Stokes Einstein relation $D\approx\frac{k_BT}{6\pi \eta r}$ in the ...
3
votes
0answers
4k views

Typical values of activation energies?

Where can I find typical values of the Arrhenius activation energy for arbitrary reactions? I only want to have orders of magnitude estimates, but so far I have not been able to find any good resource ...
3
votes
0answers
73 views

Error hunting: Guidelines on detecting error cancellation and locating their sources as much as possible?

It is known in computational chemistry, when computing e.g. electronic ground states energy and geometric paramters (bond lengths, angles, torsions etc.) of a given molecule using an ab initio or DFT ...
11
votes
1answer
180 views

Models for diastereoselectivity in nitronate additions

In the scheme below (taken from the referenced Chem. Eur. J. paper on the synthesis of Tamiflu), there is a step in which a nitronate anion (the anion derived from 5) is added into an electrophile 6, ...
2
votes
0answers
68 views

Reference request: review paper / overview of chemical oscillators [closed]

I know about the Belousov-Zhabotinskii reaction as an example of "chemical oscillator", e.g. a reaction that can produce repeating patterns over time as it exhausts its reagents. I also know about the ...
1
vote
0answers
21 views

For Penicillin Binding proteins, why is the Enzyme-peptide complex less stable than an enzyme-β-lactam complex?

I'm trying to figure this out. I cannot find any publications that go into good detail about the chemistry of PBP inhibition by β-lactam antibiotics. PBPs cross-link adjacent pentapeptides to form ...
1
vote
0answers
60 views

What are some notable results from the field of mathematical chemistry?

I recently found that there is actually a small field of research called mathematical chemistry. It seems that a lot of the research done in this field focuses on graph-theory as applied to chemistry, ...
3
votes
0answers
154 views

How far has “self-organizing chemistry” gone? [closed]

This is my first question here so, please, bear with me if I go out of the style or the scope of the SE section. I think I am quite new here, so I am prone to make mistakes. I am a molecular ...
7
votes
1answer
204 views

Quantum mechanical (or QFT) description of mesomeric effect

This is rather a question about finding the right literature, since the answer would probably exceed a typical forum post. In organic reactions, mesomeric and inductive effects are of tremendous ...
3
votes
1answer
263 views

Books on Chemical Reaction Theory [duplicate]

I got interested in Chemical Reaction Theory by studying the lecture notes of Feinberg and related papers for my bachelor thesis and want to dive deeper into that subject. Are there any books you ...
9
votes
1answer
740 views

How to perform molecular dynamics simulations of charged systems?

The GROMACS official documentation (see here) states that a system with non-zero total charge will yield an error: System has non-zero total charge Notifies you that counter-ions may be ...
1
vote
1answer
3k views

Which metals hydroxides dissolve in excess NH4OH?

Some metal hydroxides like $\ce{Ag(OH)}$ and $\ce{Cu(OH)2}$ dissolve in excess $\ce{NH4OH}$ to form metal ammonia complexes. I want to know which other common metal hydroxides dissolve in excess $\ce{...
11
votes
3answers
903 views

List of functional groups in a molecule

Does anyone know if there's a tool for listing the functional groups present in a molecule?
9
votes
0answers
119 views

Newer ionic radii data than Shannon's 1976 compilation?

Shannon, R. D., 1976, Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides: Acta Crystallographica Section A, v. 32, p. 751–767. DOI: 10.1107/...
1
vote
0answers
18 views

What is a good undergraduate bioorganic chemistry book? [duplicate]

What is a good undergraduate bioorganic chemistry book? I would like one of these as I'm tired of non-university books on the subject.
3
votes
0answers
96 views

How/where can I find a reliable atomic radii table?

I am currently working on a periodic table to include it in a experimental chemistry book and I would like to include non-bonded atomic radii data so it would be easier for the students to learn about ...
2
votes
1answer
48 views

Good sources to understand Stat Mech with concepts

I never had a proper course on Statistical Mechanics during my undergrad. I've tried picking up the subject by reading books, but I find that many focus on the mathematical derivations and I get ...
2
votes
1answer
661 views

Rates of Keto-Enol Tautomerism

Are there any databases with rate constants for keto-enol tautomerism in small molecules? I'm looking for rate constants if possible.
22
votes
2answers
1k views

Which is the currently accepted mechanism of a Wittig reaction?

The Wittig reaction is one of the most significant advances in synthetic organic chemistry in the 20th century and rightfully won its discoverer, Georg Wittig, the Nobel Prize in Chemistry. A Wittig ...
16
votes
2answers
1k views

Modern open-source tools for simulation of NMR spectra

I am interested in predicting the NMR spectrum of small organic compounds. It doesn't matter to me if the prediction is very accurate. I'll eventually be comparing the prediction to experimental ...
-1
votes
1answer
170 views

References for studying Winkler's method and CO2 estimation by APHA method

What are the best sources to study and understand Process (reactions involved) Calculation of Winkler's method and APHA method for CO2 estimation?
0
votes
1answer
304 views

Water and Ethanol Vapor Phase diagram for specific range

I am looking for a Vapor Phase diagram for Water and Ethanol where Ethanol would be from 0 to 5%. The diagrams I have found are for Ethanol concentrations of 0% to 100% and this doesn't allow me ...
3
votes
0answers
113 views

Material that acts as a “sponge” for sulfuric acid?

I would like help with a materials problem I am looking into that pertains to a product I would like to develop. What I seek is some kind of substrate that acts like blotter paper does. Ideally, the ...
20
votes
1answer
478 views

What are modern approaches to describe and/or quantify aromaticity?

I know that Schleyer described an approach for evaluating aromaticity using nucleus-independent chemical shifts (NICS, see e.g. Chem. Rev. 2005, 105 (10), 3842–3888) quite some time back. I also ...
5
votes
1answer
3k views

Bond angles of OCl2 and OBr2

I have looked around and most of the sites suggest that bond angle of $\ce{OBr2}$ is greater than $\ce{OCl2}$ and it is explained by stating the electronegativity difference and looking at electron ...
14
votes
2answers
434 views

Serious introduction to the chemistry of explosives recommendation

I'm looking for a serious introduction to the chemistry (and perhaps to a lesser extend the physics) of explosives. Presupposition of basic university courses in Organic Chemistry and Thermodynamics ...
3
votes
0answers
105 views

Understanding mzML, specifically precursor mass

I'm a Biotechnologist and computer scientist, migrating into the field of Mass Spec. for my new position. Some things I know well, and others not at all. Please be patient :) I'm working with OpenMS, ...
1
vote
1answer
69 views

Where to find a look-up table for mechanical properties of thermoplastics?

Does anybody know of a good compilation, regarding mechanical properties of thermoplastics or in general polymers?
-1
votes
1answer
63 views

Which resources teach spectrum analysis of NMR and IR spectra? [duplicate]

I’m looking for a textbook that can teach me NMR and IR spectrum reading and analysis. I really don't understand how to read the spectra or how to analyse them.
1
vote
1answer
483 views

Energy levels database

Does anybody know where to find a database for atomic and molecular energy levels, with the corresponding energy values for each level? It would be needed just for small molecules. I tried the NIST ...
15
votes
0answers
263 views

f-electrons in chemistry of heavy transition metals

In one lecture on recent MCR-X conference I was puzzled by a side-note "f-hole is critical to describe DoS of $\ce{IrO2}$ correctly." The context was DFT periodic plane-wave calculations with ...
2
votes
4answers
676 views

Could anyone suggest some catchy chemistry experiments or demonstrations, to be performed in front of a young audience?

I'm wanting to volunteer at some of our local children centers, and do some experiments to interest them in Science/Chemistry. One cool, flashy experiment is to light my hand on fire - and not have to ...
11
votes
1answer
238 views

Which electronic effects are responsible for the reduction of nucleophilicity of a hydroxy group orthogonal to an ester?

I am facing a similar synthetic problem as Boekman Jr. et al noted in their synthesis of Tetronolide.[1] I will quote their’s rather than disclosing my actual synthetic problem, but note that the key ...
3
votes
2answers
472 views

IUPAC nomenclature of coordination complexes

Where can I get the latest rules on IUPAC nomenclature of coordination complexes? I have J D Lee book which is also assumed to have outdated rules.
0
votes
1answer
287 views

where can I find experimental compressibility factor values?

I am interested in experimental compressibility factors for various gases, such as methane and carbon monoxide. Not only for standard pressures and room temperature, but in a range from 1 to a few ...
1
vote
1answer
153 views

Potassium Metavanadate Synthesis

I am looking to synthesize potassium metavanadate. Possible precursors that I have are $\ce{V2O5}$ and $\ce{NH4VO3}$. I have considered the following procedure: Combine $\ce{V2O5}$ and $\ce{KOH}$ ...
8
votes
1answer
1k views

How to choose proper active space in method such as CASPT2 and CASSCF?

I am confused about other research paper which use CASPT2 method. I am not clear about how to choose active space. What can I refer to? (tutorial reviews, papers, or any other things)
0
votes
0answers
129 views

is there a database of known chemical reactions? [duplicate]

I am looking for a complete directory of chemical reactions. It should be searchable by element or substance and also the various factors (pressure, temperature, catalyst, etc) should be mentioned. Is ...