Questions tagged [spectroscopy]

Use this tag for questions about spectroscopic methods in practice and in theory, especially where more specific tags for the individual method (such as [nmr-spectroscopy] or [ir-spectroscopy]) are not available.

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89 views

Why does the absorbance of Ca decrease in the presence of certain metals?

I'm trying to find a reason for an experimental observation, I noticed that when the absorbance of $\ce{Ca}$ is measured with FAS(flame atomic spectroscopy) that it decreases when metals such as $\ce{...
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32 views

What is the best way to go about matching proton-NMR spectra to molecules?

I've attatched an example question. I have already solved this one, I'm wondering about what, in your experience, is the most time-efficient way of approaching a question like this one. I can solve ...
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1answer
256 views

Empirical Evidence and Assignment of Orbital Energies (Electron Filling)

I see a lot of questions on electron configurations from students at various levels here. Students mechanically remember how to fill orbitals and sorry to say many teachers do the same. Not a single ...
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Term symbols for excited nitrogen (2s2p^4 configuration)

Looking at the NIST levels listing for neutral nitrogen atom, one of the excited configuration is $2s2p^4$ configuration. https://physics.nist.gov/cgi-bin/ASD/energy1.pl?encodedlist=XXT2&de=0&...
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354 views

Can all NMR spectrometers perform special techniques such as COSY, NOESY, HETCOR,..? [closed]

Do you need special spectrometers for: probing nuclei other than hydrogen or carbon? performing 2D spectroscopy such as COSY, NOESY, HETCOR, HSQC,.. Or are these techniques usually available on ...
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1answer
45 views

Do the spectra of compound materials combine linearly with respect to the ratios of the constituent compound spectra?

My question stems from reading this article on the FTIR spectrum of oil that has been mixed with various contaminants. If one has the spectrum for the original uncontaminated oil and the spectrum for ...
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1answer
55 views

Why do certain signals in proton NMR experience extensive splitting despite only having 1 neighbour?

I came across the compound 3-methylpentan-2-ol. Looking at its proton NMR spectra, it seems there is a lot of splitting for the signal at 4 ppm. I'm assuming that the 4 ppm represents the proton in ...
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70 views

Effect of ionization on dipole moment

Suppose we have a non-dipolar molecule such as carbon dioxide. If carbon dioxide is ionized by some means in the gas-phase, will it develop a dipole moment? I am asking with reference to microwave ...
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1answer
71 views

What exchange timescales are needed to cause decoupling in NMR?

I'll try to explain the source of my confusion as clear as possible: (*) The methyl protons in toluene are decoupled because the C-C bond between the methyl group and benzene allows very fast ...
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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 ...
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why is the H-NMR chemical shift of methane lower than that for ethane?

If we replace one hydrogen in methane by a methyl group we arrive at ethane. Now we can say: Carbon is more electronegative, and so it withdraws electrons which leads to deshielding. This is why the ...
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1answer
108 views

Radiationless energy transfer: how to arrive at the equation that give R0 between two chromophores?

I have a homework question where I should calculate $R_0$ of an energy transfer between two chromophores. However, I don't understand how my professor arrived at the equation that we should apply (...
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How do I find out what benzene containing compound this is with IR and NMR?

I have the following IR and NMR of an unknown substance. Can someone tell me what is a possible structure of the compound or point me in the correct direction. So far I am thinking of a benzene ring ...
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1answer
121 views

Different force constant in ground vs excited state in spectroscopy

The force constant of iodine in the first excited state is $k=41.78$ N/m, and in the ground state it is $170$ N/m. I know that the formula for calculating $k$ is: $$ k= (\frac{ΔE_{vib} *2π}{h})^2 µ$$...
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Why does peak decoupling occur in H-NMR spectra?

For example, when we analyze the conversion of some chemical compound, certain characteristic areas tend to decrease (ok). However, why can a peak (i.e., one peak) generate smaller peaks (i.e., more ...
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How to identify an unknown compound with spectroscopic data?

I need some help identifying the following unknown compound. Any suggestions or hints regarding the possible compound would be highly appreciated. So far I am thinking the broad peak on the IR is an ...
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Enantiomers to diasteroisomers (rotational spectra)

Enantiomers have identical rotational spectrum because their mass distributions are identical. Recently a trick has been introduced in microwave spectroscopy in which a enatiomerically pure gas chiral ...
6
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1answer
123 views

Question about a line from Rosenfeld's paper on optical rotation

There are a lot of papers on optical rotation which cite Rosenfeld's (German) 1928 paper "Quantum mechanical theory of natural optical rotation..." [Quantenmechanische Theorie der naturlichen ...
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2answers
61k views

Is carbon dioxide IR inactive?

Wouldn't CO2 be IR inactive because of its non-polar bonds?
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1answer
96 views

Beer's law: UV-Vis absorbance values exceeding 2

In classical analytical chemistry, absorbance values in Beer's law can theoretically range from 0 to infinity. As general rule of thumb neither high, nor very low absorbance are used for ...
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How to convert SPC files to ASCII without original spectroscopy software?

IR and Raman spectroscopy are typically saved in *.SPC files (chemical/x-galactic-spc), which are binary files. Collected data is save to SPC files by default, but ...
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73 views

Why does Larmor precession occur in NMR?

Larmor precession is the phenomenon that in NMR the spin (and by default also the magnetic dipole moment) of protons does not line up with the applied magnetic field but rather precesses around this ...
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1answer
740 views

How can every atom have unique spectral lines?

Why does every element have unique spectral lines? I have studied that spectral lines help us to identify the properties of an element. This is because after excitation when the excited electron(s) ...
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1answer
137 views

How to find the lifetime of sodium atoms in the 3p using information on the spectral line width?

I am trying to find the lifetime of sodium atoms at the 3p state using the relationship between the spectral linewidth and the uncertainty principle: $$ \Delta E \times \Delta t = h / 4\pi $$ The ...
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56 views

Is there an anisotropy factor (g factor) for TDDFT Abs and CD calculations?

Experimentally, anisotropy factor is calculated by dividing the CD spectra by the absorbance spectra multiplying by a factor of 32980 (in order to get a nondimensional quantity) Theoretical ...
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847 views

Luminescent materials under IR radiation?

is there a database somewhere of materials that are luminescent when exposed to Infra Red radiation?
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LIF spectrum with laser-coupled levels lines as the strongest

Why, if I excited the OH molecule Q-branch transition, my LIF spectrum (recorded during and after the laser pulse) does not result in only Q line being the most prominent, but also P and R lines with $...
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1answer
143 views

Emission spectra (Be and Mg)

The line says Alkaline metals and their salts impart characteristic colour to an oxidising flame. This is because the heat from the flame excites the outermost orbital electron to higher energy level....
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215 views

How can the formula of WD-40 remain a trade secret?

Wikipedia says WD-40's formula is a trade secret How can it remain a secret today? Can't mass spectrometers, NMR and other equipment be used to determine the structure of the compounds that go ...
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Interpretation of Carbon-13 NMR Spectra for Chemically Similar Carbon Atoms

I am analyzing the Carbon-13 NMR data from a reaction I will be modifying. There is not NMR data available for the specific compound I am attempting to synthesize; however, the compound I am ...
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50 views

In UV photoelectron spectroscopy why are filled orbitals seen at a higher binding energy?

I understand that the partially filled Ni intersects the Fermi level as there is a change from filled to unfilled orbitals. But what is the explanation for the lower binding energy of the filled 3d Cu ...
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Difference in transition lifetimes for near-resonant v/s non-resonant Raman effect

I have read that a virtual state is created when Raman scattering occurs. Since this state is forbidden, the molecule upon absorbing a photon (not enough to take it to the next electronically excited ...
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1answer
138 views

Hybrid orbitals, photoionization and time dependence

Wikipedia, in the article on Orbital Hybridisation, states the following: One misconception concerning orbital hybridisation is that it incorrectly predicts the ultraviolet photoelectron spectra of ...
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1answer
52 views

Difference between equations for spectroscopy wavenumbers

What is the difference between these two equations and when is appropriate to use which one? We were told that $F(J)$ in this case is $F(J)= E/h$ for units in frequency And $F(J) = BJ(J+1)$ $\...
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Rotational spectroscopy application of different equations [duplicate]

So we were given two problems and I don't understand why one was solved one way, and another was solved another way Estimate the bond length of 12C16O (pure rotational spectrum) given J''=3 (15.356 ...
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1answer
113 views

Determine bond length via rotational spectroscopy

Estimate the bond length of 12C16O (pure rotational spectrum) given J''=3 (15.356 cm-1) and J'=9 (38.356) I understand that the first step is the calculate the rotational constant. So to do this I ...
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42 views

Can stimulated Raman processes be strong enough to drive out of equilibrium?

In the (spontaneous) Raman process, incident light $\hbar \omega_1$ scatters and transfers some energy $\hbar \omega$ to a vibrational excitation of molecule or solid. Typically this is a very rare ...
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136 views

H-NMR with 10H integration?

I have the following two spectra (IR and 1H-NMR) see below. The chemical formula is: C16H16O2 Thus DBE = 9 My approach: From the IR, I can see that there's no broad peak around 2500-3300, thus I ...
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1answer
106 views

Does Mie Scattering occur in Liquid or is Rayleigh scattering?

Rayleigh scattering occurs when the dimensions of the scatter is much smaller than the wavelength of the incident electromagnetic radiation. Mie scattering occurs when the dimensions of the ...
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1answer
82 views

Size of atomic shells

Is the distance of some $n^{th}$ shell ($n$ $\neq$ outermost shell) from the nucleus of an atom different for different elements? If so, then how much is the difference or how could we calculate it?
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1answer
130 views

Spectroscopic Determination of an Equilibrium Constant [closed]

I got values of $\pu{5.0E-4}$, $\pu{2.5E-4}$, and $183$ for the following problems. However, these seem to be inaccurate and I'm not sure what to do. Here is the procedure: Obtain 6 disposable ...
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2answers
151 views

Raman Scattered (inelastic) photons rescattering outside of capture area

Imagine that you are focusing the raman laser right at the center of the vial sample with water (or any liquid) using 532nm laser. (from "Photometric Standards for Raman Spectroscopy) For raman 180 ...
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1answer
860 views

Right Raman Spectrum of Cyclohexane

In this site, https://www.princetoninstruments.com/userfiles/files/assetLibrary/Technical%20posters/Poster-Aberration-Free-Raman-Spectroscopy-with-the-IsoPlane.pdf the raman spectrum of cyclohexane ...
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2answers
56 views

Size of target substance in IR and Raman Spectroscopy

Usually what is the size (in nanometer) of the sample or target substance in IR and Raman Spectroscopy? Which one has largest size of sample it can scan, how many molecules or atoms are involved? If ...
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2answers
277 views

Determine structure from NMR

So I've come across this lovely spectrum of a compund where only its chemical formula is given with C5H9NO. I have made the pictures of the spectrum available below. obviously there is some pretty ...
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UV-Vis absorbtion spectra of a radical cation/anion. Is it different compared to its even counterpart?

I am studying gas-phase Uv-Vis spectra of radical molecules. If one electron is removed/captured from the neutral even electron molecule, what can I expect from the absorption spectra? Will new peaks ...
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104 views

What is the effect of applied magnetic field on absorption spectrum?

Upon application of a weak magnetic field, a line in the microwave absorption spectrum of rigid rotor splits into $3$ lines. The quantum number $(J)$ of the rotational energy level from which the ...
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1answer
178 views

Spectra from Dipole Moments [closed]

If there is a change in dipole moments such as absorption spectroscopy, there are infrared absorptions (and/or transmittance) corresponding to them. Is the reason change in dipole moments are in ...
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1answer
198 views

Any way to see “cubic-active” vibrational modes in molecules?

For molecular complexes with a moderate amount of symmetry there are usually vibrational modes that are neither infrared nor Raman active. Sometimes these modes transform as some cubic polynomial in x,...
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2answers
306 views

Why does the dipole moment of molecules go from positive to negative? [duplicate]

In physics the dipole moment is said to go from the negative to the positive pole, check for instance https://en.wikipedia.org/wiki/Electric_dipole_moment (Elementary definition). This makes sense ...

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