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

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4
votes
1answer
89 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 ...
4
votes
0answers
67 views

What is the structure of trifluoromethanesulphonic 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 trifluoromethanesulphonic acid. Part of the ...
-1
votes
0answers
10 views

Book Recommendation for self study [duplicate]

I am in 11th grade and i want to learn physical chemistry on my own. Topics are as follows Physical chemistry General topics: The concept of atoms and molecules; Dalton's atomic theory; Mole concept; ...
3
votes
1answer
62 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 ...
0
votes
0answers
16 views

Reference books [duplicate]

I'm a math undergrad and have zero knowledge about chemistry. But, I am keen to learn the subject. I'm looking for books that start right from the basics of high school level chemistry, but are also ...
7
votes
1answer
93 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 ...
8
votes
0answers
244 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"...
0
votes
0answers
31 views

How to find information on N-(2-phenylpropyl)-piperidinone?

I am only able to find one reference to N-(2-phenylpropyl)-piperidinone, and it is not exactly helpful for me. Any references, patents, or other mention of this chemical would be very helpful. ...
2
votes
0answers
20 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
42 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
24 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
49 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 ...
12
votes
3answers
132 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 ...
9
votes
1answer
122 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}...
3
votes
0answers
49 views

What are open access sources for approximate magnetic susceptibility of liquid rocket propellants?

This question on space.se asks if the comparatively large paramagnetic susceptibility of liquid oxygen (LOX) is considered when designing rocket tank and engine systems. This comment suggests fuels ...
18
votes
1answer
135 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 ...
0
votes
0answers
22 views

Chemical analysis methods of concrete

I'm curious about the chemical analysis methods of concrete. I'm making some research about concrete (on WW2 bunkers in Bohemia region). I figured out, that there are AAS, AES, RTG chromatography ...
2
votes
0answers
31 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 ...
7
votes
2answers
80 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
15 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
62 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?
4
votes
2answers
56 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
67 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 ($\ce{Zr}$), ...
0
votes
0answers
19 views

Any Source for Water Methanol Composition Data?

I am making a composition inferential for water methanol solution. According to literature this is a non-ideal binary solution. So, I need a to devise a relation between Kideal and Kreal for both ...
0
votes
1answer
57 views

shortcut for remembering chemical formula [closed]

we know that carbon dioxide CO2 and sodium peroxide is Na2O2. can we make it out from their names like pero may be oxygen showing valency 1 and all. if somebody has the list please give it to me.
4
votes
1answer
34 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
37 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
34 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?
3
votes
1answer
123 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 ...
0
votes
1answer
45 views

Is it possible to make plastic out of fibres?

Can we make plastic(bioplastic) from fibres (vegetable and fruit fibres)?
3
votes
0answers
130 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
43 views

Pharmaceutical grade phosphoric acid

I am looking for a specification for pharmaceutical grade phosphoric acid.
2
votes
1answer
151 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 ...
-1
votes
1answer
58 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 ...
0
votes
0answers
125 views

Activation energy Values

Are there any standard literature values for the activation energies for the reactions: $$\ce{Na2CO3 + HCl -> NaCl + H2O + CO2}$$ $$\ce{CaCO3 + HCl -> CaCl2 + H2O + CO2}$$
2
votes
0answers
22 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 ...
0
votes
0answers
68 views

Is PVC membrane roofing safe from a health perspective?

I'm interested only in the use aspect(for example, living on the last floor where PVC roof is used), not the production or utilization aspects. There are two opposite opinions about this question. ...
3
votes
1answer
99 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
0answers
27 views

What is the standard enthalpy of combustion of maltodextrin?

Writing a lab about yeast metabolism and one metabolite we used was maltodextrin. I cannot find the standard enthalpy of combustion anywhere for this sugar but I can find it for the other sugars we ...
0
votes
1answer
29 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
47 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 ...
2
votes
0answers
19 views

Shock induced illuminated material

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
46 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
43 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 ...
6
votes
2answers
2k views

Does milk drinking prevent long-term chemical poisoning?

I have heard some rumors that drinking milk helps chemical poisoning. I have done a bit research and some sources confirm that. Corrosive Poisons The best first aid is to dilute the poison ...
2
votes
1answer
43 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 ...
0
votes
2answers
132 views

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

I am trying to calculate (if possible) the gas density of air saturated with n-Octane at $\rm 300\,K$. Any suggestion of how to do this, or better, where I can look up the data?
1
vote
1answer
73 views

What is the melting point of HfS2, HfSe2, ZrS2, ZrSe2?

I am currently working on these materials ($\ce{HfS2, HfSe2, ZrS2, ZrSe2}$) and I need to know the melting temperatures of these compounds before starting my work. Has anybody found the melting ...
2
votes
1answer
146 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 ...