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
1
vote
1answer
157 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
130 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 ...
18
votes
2answers
472 views

Do modern dispersion-corrected DFT methods give more accurate molecular geometries?

I was discussing with a colleague the use of modern dispersion-corrected density functionals. I take it almost as a given that the methods generally produce "better" (for some definition) geometries, ...
7
votes
5answers
4k views

Is there a database on chemical reactions, similar to NIST, but far more complete?

The only thing I'm interested in is to be able to search all reactions involving that compound in the database. Equilibrium constant, reaction rate and energy of activation would all be very welcome, ...
30
votes
1answer
480 views

Imaginary Bonding Interactions

Usually in chemistry, we deal with bonding interactions. That is, if I have the diatomic A-A molecule or A-B molecule, there's a favorable interaction (i.e., a bond) and a prototypical MO diagram like ...
7
votes
2answers
5k views

What is “gold number”?

I was reading about gold number and a book defined gold number as following: It is the minimum mass in milligrams of a stabilizing agent which is added to the 10 mL of red gold sol to protect it ...
8
votes
1answer
330 views

Tunneling corrections in reaction rates

I've studied Transition State Theory since I asked this a while ago, but so far I have not been able to find a detailed explanation of how tunneling corrections are implemented into reaction rates ...
12
votes
1answer
294 views

What is the structure of trifluoromethanesulfonic acid in the gas phase?

During an interesting discussion in our group’s seminar, the question arose what actually causes trifluoroacetic acid to be a much better nucleophile than trifluoromethanesulfonic acid. Part of the ...
7
votes
1answer
402 views

References for Transition State Theory and Quantum Transtion State Theory

Having asked recently this, I started to look for good references and notes on Transition State Theory and, also, modern versions of it including things like tunneling (which isn't taken into account ...
12
votes
1answer
718 views

Introductory chemistry book with calculus prerequisite

I understand that the policy here is that book requests are allowed, as long there is an effort to narrow it down. This question is similar to Can someone recommend me a book ( preferably written long ...
22
votes
1answer
850 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
votes
0answers
63 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
259 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
152 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
votes
2answers
88 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
1k 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
693 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
votes
0answers
109 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
963 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
votes
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
418 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
vote
0answers
68 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
votes
1answer
542 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
votes
2answers
224 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
190 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
votes
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
votes
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
186 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
478 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 ...
7
votes
0answers
990 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
vote
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
votes
2answers
137 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
votes
0answers
32 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 ...
6
votes
3answers
2k views

Does copper(III) nitrate exist?

I was balancing this reaction when I found an unusual compound had been formed. $$\ce{Cu(s) + HNO3(aq)-> Cu^{3+}(aq) + NO(g)}$$ My attempt: Balancing oxidation number: $$\ce{Cu -> Cu^{3+} +3e^-...
3
votes
1answer
916 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
votes
0answers
58 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
vote
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
vote
0answers
538 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
vote
0answers
584 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
32k 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
242 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
453 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
679 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
436 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
605 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
votes
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 ...