Questions tagged [reference-request]

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

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22
votes
1answer
831 views

DFT Code for Atoms : Sources

Some time ago I implemented the restricted and unrestricted Hartree-Fock methods. I had a lot of fun and I learned a lot. It goes without saying that Szabo and Ostlund's book "Modern Quantum Chemistry"...
2
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0answers
62 views

Looking for solubility kinetics of zinc chloride hydroxide monohydrate

$\ce{Zn5(OH)8Cl2.H2O}$ is a crystalline solid insoluble in water. Often used as nutritional supplement. Preparation and chemistry of zinc chloride hydroxide monohydrate is known. I am looking for some ...
3
votes
1answer
242 views

Reasonably complete infrared spectral database with data in CSV form?

I'm currently developing a neural network that analyses IR spectroscopy signatures. I've found a very complete data set at The Spectral Database of Organic Compounds, but data is only available as ...
1
vote
1answer
143 views

Reference request - Nomenclature of organophosphorus compounds?

Can someone please provide me a good reference for the nomenclature of organophosphorus compounds such as pesticides and chemical warfare agents? Something from the IUPAC would be great. Thanks.
0
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2answers
87 views

Studying Chemistry [duplicate]

I know this is a silly statement to say, but I really want to excel in Chemistry. The thing is, I forgot numerous things from elementary Chemistry such as introduction to basic stoichiometry. Do you ...
17
votes
3answers
965 views

What is the formally correct notation of t-Bu, i-Pr, p-NO2, n-Bu, a-HCl, etc.?

In chemical notation, can I safely assume that the notation of a single lower-case latin character followed by a hyphen followed by an Element upper-case latin character (and possibly more characters)...
13
votes
1answer
649 views

Why does bond length decrease with increased basis set quality for SCF methods?

From Reviews in Computational Chemistry Vol. 5, for $\ce{H2O}$ using HF, MP2, CCSD, and CCSD(T), all lengths in angstroms: $$ \small \begin{array}{rcccc} \text{Basis} & \text{HF} & \text{MP2}...
4
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0answers
104 views

Approximate magnetic susceptibility of these liquid propellants?

This question asks if the comparatively large paramagnetic susceptibility of liquid oxygen (LOX) is considered when designing rocket tank and engine systems. This comment suggests fuels such as RP-1 (...
38
votes
4answers
910 views

Do symmetric hydrogen bonds in neutral molecules exist?

As far as I know, there have only few truly symmetric hydrogen bonds been observed. Unquestionable is the existence of it in the bifluoride ion, $\ce{[F-H-F]-}$, see also here. There are a couple of ...
2
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0answers
46 views

Nontraditional career/grad school path [closed]

I'm a math major (got my BA in May 2014) currently working in finance. I really don't feel any motivation for my current job except that it pays the bills. I would like to know if anyone has made a ...
11
votes
3answers
392 views

Free chemical database to search for physical properties?

I am looking for an Open-access tool that can search "backwards", eg. give me all the structures corresponding to a given heat of formation, critical pressure, etc. It would be even better if the ...
1
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0answers
63 views

Where can I find the standard enthalpy of formation for Sodium Cyanamide (Na2NCN)?

I am trying to find the standard enthalpy of formation for sodium cyanamide. Ive looked on various databases that list data about specific compounds but I can't find anything on this particular one. ...
0
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1answer
515 views

A good textbook to balance chemical equations?

Is there any good textbook which after reading it I would be able to balance almost any chemical equation in inorganic chemistry?
3
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2answers
200 views

How to name the tautomers of hexane-2,4-dione correctly according to IUPAC rules?

Today I was considering to answer the question "Which tautomer of hexane-2,4-dione is more stable?" I wanted to run a few calculations and while preparing a directory structure I wanted to make sure ...
3
votes
0answers
187 views

Relative etch rates of nitric acid on metals and oxides

I am trying to either find or calculate the etch rate of nitric acid ($\ce{HNO3}$) for various different metals and oxides. The ones I am interested in are titanium ($\ce{Ti}$), zirconium ($\ce{Zr}$), ...
4
votes
1answer
54 views

Refrigeration for Cryochemistry −35 °C

I need to cool a tube containing liquid to −35 °C for a cold chemical experiment that will last about a week. The glass vessel I need cooled is 500 mL in volume and will be giving off $\ce{H2S}$ gas. ...
0
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0answers
90 views

Successful predictions of MO software?

There have been many successful predictions of MO software. Is there a website or journal dedicated to recording them all?
0
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0answers
39 views

Introduction to ball tumbler chemistry?

Chemistry that takes place in a ball tumbler is distinctly different from aqueous chemistry. Is there a good introduction to this method?
4
votes
1answer
185 views

Suggestions for simulating transport through membranes with Molecular Dynamics (MD) and Monte Carlo (MC)?

I'm intending to perform a simulation of the transport of simple ions or water through perm-selective membranes, using Molecular Dynamics (MD) and/or Monte Carlo (MC). I've read around that, in ...
4
votes
2answers
439 views

How can the thermal conductivity of a binary gas mixture be estimated?

Recently, I am seeking for a simple but relatively accurate method to estimate the thermal conductivity of a binary gas mixture, say ethanol vapor + nitrogen. I assume the mixture as ideal gas. The ...
6
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0answers
926 views

Tables/database/literature of specific or optical rotation

I'm looking for a comprehensive reference of experimental specific rotation or optical rotation data. It can be a published literature review, a free web database with API access or one that permits ...
1
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0answers
56 views

Pharmaceutical grade phosphoric acid

I am looking for a specification for pharmaceutical grade phosphoric acid.
5
votes
1answer
1k views

A “Bible” for molecular orbital theory?

Linus Pauling wrote the famous "Nature of the Chemical Bond" which is a Bible of sorts for valence bond theory. However, VB theory was combined with crystal field theory to form molecular orbital ...
0
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2answers
130 views

Density of plutonium oxide

I am trying to find the mass density $\rho$ of plutonium dioxide, $\ce{PuO2}$. I could calculate it, but the mass density of oxygen found in the literature is the density of gas oxygen. So I was ...
2
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0answers
30 views

Reference request for properties of amorphous titanium carbide (a-TiC)

I assume through some side reaction I'm getting $\ce{TiC}$ in my $\ce{TiO2}$ samples after calcination and I need some basic information about the properties of amorphous $\ce{TiC}$. Is it ...
3
votes
1answer
836 views

Photochemistry of beta, gamma-unsaturated ketones

Is there a Norrish reaction for beta, gamma-unsaturated ketones? I know that Norrish reaction is used for saturated ketones, but in my homework I found this question. I have looked a lot in books and ...
0
votes
1answer
34 views

Six independent papers reporting epitaxial formation of silicene in 2012

According to a Nature news article cited below (info-box "The rise of silicone"), six independent papers were published reporting successful epitaxial formation of silicene. Does anyone know which ...
2
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0answers
56 views

Rendering and visualization of orbitals of an atom? [duplicate]

I am looking for program that would display and render the orbitals of an atom. Preferably display all orbitals. Specifically Argon. Its not duplicate. I am looking for visual appealing rendered ...
1
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0answers
26 views

Shock induced illuminated material [closed]

Any suggestions for a shock induced material that would illuminate and be capable of being visible for a minimum of three seconds? Non-toxic and minimal heat production would be optimal.
1
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0answers
527 views

High quality phase diagram for ethanol

I know the more general question has been asked here: Open Database of Phase Diagrams? And this has a link to slightly more specific question with more answers: Phase diagram for first 10 elements ...
1
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0answers
535 views

reference or data on internal hydrogen bond strength

As suggested by the title, I am looking for data on the strength of different internal hydrogen bond configurations. In general, an internal hydrogen bond may form when the donor and acceptor are ...
12
votes
3answers
30k views

Does milk drinking prevent long-term chemical poisoning?

I have heard some rumors that drinking milk prevents chemical poisoning. I have done a bit research and some sources confirm that. Corrosive Poisons The best first aid is to dilute the poison ...
3
votes
1answer
236 views

Combustion properties of Dimethyl Ether

I have a C++ code which calculates the combustion thermodynamic variables (temperature, density) and the mass fractions of Dimethyl Ether for different equivalence ratio. I would like to check my ...
1
vote
2answers
442 views

Density of saturated n-octane in air at 300 K?

I am trying to calculate (if possible) the gas density of air saturated with n-octane at 300 K. Any suggestion of how to do this, or better, where I can look up the data?
2
votes
1answer
646 views

Enthalpy of formation and bond energies of CH2(OH)2?

I was wondering if I could have the bond energy and enthalpy of formation in kJ/mol for $\ce{CH2(OH)2}$? I honestly searched the Internet and my textbook and I couldn't find it. I'm sure I could ...
12
votes
3answers
432 views

Concise description of primary organic reaction types mechanisms

Long story short, I'm mostly doing calculations in the past 5 years of my scientific carrier and every year I get less and less confident in my knowledge of organic chemistry which besides was never ...
11
votes
1answer
577 views

What are the most extreme chemicals?

Some chemicals certainly have extraordinary properties. One can consider them extreme in a sense, that they are the prime example for a concept, or they achieve the highest or lowest values in a ...
5
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6answers
6k views

Resources for learning Chemistry

Based on various other Stack exchange site (Mandarin Chinese, Russian and German), we adapt this project here for chemistry, since it's a great idea to have all kinds of resources in one place. This ...
6
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0answers
167 views

Accurate textbook about synthesis of (organophosphorus) chemical warfare agents

Lately I've been interested in the chemistry of nerve agents due to reading Patrick's Introduction to Medicinal Chemistry in which they were only briefly discussed. I bought the Handbook of Toxicology ...
38
votes
3answers
2k views

Is Hexafluorocyclohexane the “Most Polar” Small Molecule?

Earlier this year, there was a lot of attention when all-cis 1,2,3,4,5,6-hexafluorocyclohexane was synthesized*: Notably, C&E News quoted the lead author: This compound is remarkable for being ...
6
votes
1answer
293 views

A thorough benchmark of DFT functionals without dispersion corrections

So, I'm looking for a benchmark of DFT functionals not including dispersion corrections. Something similar to Grimme's and coworkers GMTKN30 database, but for benchmark calculations done without ...
4
votes
0answers
64 views

Where can I obtain research material on the synthesis of polypyrrole?

I'm studying Chemistry at A-level and a large part of the course is a researcher paper that takes most of the year. Conductive polymers interest me. I'm struggling to find any surfeited researcher on ...
6
votes
2answers
2k views

Synthesis of oxalyl chloride that doesn't involve phosphorus

I have been synthesizing TCPO (bis(2,4,6-trichlorophenyl) oxalate) for chemiluminescent reactions, using 2,4,6-trichlorophenol and oxalyl chloride. Since I am tired of paying for oxalyl chloride (and ...
17
votes
1answer
1k views

Is there any experimental evidence for OClF5?

On page 88 and 89 of this document, the author laments that $\ce{OClF5}$ has still not been discovered. He says it would be "just about the ultimate possible storable oxidizer" (for rockets). (Note: ...
2
votes
1answer
602 views

Where can I find CAD blocks for lab glassware?

I want to draw a sketch of my apparatus for my report. I am conversant with the AutoCAD drafting software. Where can I download CAD blocks for commonly used labware items (like round bottom flask, ...
10
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2answers
281 views

Data repository of organic compounds

Does there exist any data repository of chemical compound that gives the structure of the compounds with the help of coordinate geometry. It would be like each atom has a coordinate and the list of ...
3
votes
0answers
49 views

Graph of compounds/reactions used on the industrial scale

I'm looking for a machine-readable database describing industrially useful reactions in terms of inputs, outputs, and (possibly) catalyzers etc. for a large portion of, or (much more preferable) the ...
0
votes
1answer
303 views

What are some good references on conductometry as an analytical technique?

Non of the standard undergraduate textbooks in analytical chemistry (such as Skoog, Harris) discusses conductometry as an analytical technique. I wonder whether this technique is obsolete. Or is it ...
10
votes
1answer
212 views

Finding large databases of sphere packings

Part of my research is investigating sphere packings and their properties.I really would like a large database of sphere packings that I could investigate using a program I have written that tells me ...
4
votes
1answer
655 views

Carbohydrate configurations

I want to study several carbohydrates that includes but not limited to the following molecules: Glucose Galactose Mannose Fructose Tagatose Sorbose I know that for any carbohydrate, possible list of ...