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06:00 - 17:0017:00 - 00:00

6:12 AM
Hi
> the electrostatic forces between two charges are inversely proportional to dielectric constant of the medium
What it means?
What dielectric constant is?
 
6:53 AM
!!test
 
edited !
 
 
2 hours later…
8:24 AM
@hBy2Py Do you know if VMD can do this?
 
9:06 AM
question
why does metallic character decrease when we go from left to right along a period?
the answer in my notes is "as the atomic size decreases so the pull on electrons is more which doesnt facilitate easy donation"
but can it be that "there are more electrons in the left hand side so it takes more energy to donate them all"
so the atom rather choses to gain some
 
9:52 AM
@MartianCactus You can give a million reasons for why something is happening, and as long as it does not conflict with experimental data, it doesn't matter which is the correct rationalization, when scientific correctness doesn't matter.
And I've got to the realization that high school science does not care what is scientifically correct.
4
Downvoted thingy of the day
-15
Q: Why is there only one vote button?

ZirWhy doesn't an answer have two vote buttons, one for the effort and one for the accuracy? You know some people spend some time to answer questions and probably they answer the wrong way. So, why give them only down votes?

 
10:07 AM
@M.A.R. There are multiple vote buttons on a q/a: up-vote, down-vote, close-vote, delete-vote, flag-vote, comment-vote... so much to vote from ಠ_ಠ
 
-11
Q: Method to get answers accepted if OP is unregistered

owlswipeOn many of the Stack Exchange sites, a significant proportion of questions are asked by unregistered users who are then unable to accept an answer to their question as correct. This is a massive disincentive to answering questions from unregistered users, given that the probability of reputation ...

 
10:26 AM
@M.A.R. why shouldnt it matter which reasoning is correct and which one isnt?
 
@MartianCactus Because you're using vague, qualitative statements
 
you would end up using the incorrect reasoning in some other thing and end up regretting it wont you?
 
You're not calculating anything.
 
yes but what i was saying (there energy would be low thing) that my teacher told me in the last grade
and this she is saying now
 
@MartianCactus Which is usually what happens to high school students who read something more than their own textbook.
 
10:28 AM
so ur saying that you shouldnt study from out of your textbook?
 
No, I'm saying that you shouldn't take your textbook or your teacher's word as THE word.
 
3
Q: Intrinsic Reaction Coordinate - What does 'Connectivity' really mean?

LordStrykerI am currently in the process of connecting transition state (TS) structures to other minima in order to determine a reaction pathway. Now I understand the basic concepts of this method. You start with your TS, run an IRC in both the Forward and Reverse directions, then you optimize the final s...

 
but if textbooks are not ture then..
 
You should accept the fact that most of the stuff you read is for the simplest compounds.
The ones you study.
 
10:31 AM
isnt the entire system busted?
 
@MartianCactus If you're still on the pathway of chemistry, a few years later you would realize that everything you are taught is wrong.
 
@MartianCactus They are correct, but only in that limited subset of compounds you're supposed to study
 
oh..
oh
 
@MartianCactus No, it's not.
 
and what about stuff you read on net?
 
10:32 AM
@MartianCactus depends on the source
 
*stuff you read on stack exchange
or wiki
 
@MartianCactus those are 100% true
i'm just kidding
 
@MartianCactus Here, most of the stuff is correct.
 
I agree.
 
most?
 
10:33 AM
Especially stuff more people have come across
 
but you still have to be careful
 
i mean there IS peer reviewing
 
Exactly
 
oh yeah
 
For example, people would point out in the comments that atomic orbitals don't even exist.
 
10:33 AM
and wiki?
 
But people will still answer questions regarding orbitals
because they're useful
 
some people say a lotta stuff on wiki is not true
 
not because they're true
 
@DHMO what do you meam?
 
orbitals is a good approximation to what is happening inside the atom
but they don't exist
 
10:35 AM
oh yeah
 
yet we still answer questions about orbitals
we even have a tag for it
because it is useful
 
like i think they are a probablity of where the electron would be or something..
 
they don't exist.
except in hydrogen or helium ion
 
do electron clouds exist?
 
they only exist in one-electron systems
we also answer questions about bondings which also don't exist
 
10:36 AM
oh
so the point is
most of the stuff you are tought in school is correct to some extent..but later on you cant really use it..
and most of the stuff on stack exchange is correct
so the arguments that my teacher laid doesnt have to be correct but they are just there to help us get a hold of the subject.
 
some are approximations
single bonds etc. are approximations
orbitals are also approximations
 
or correct to some extent
 
in stackexchange you can find those
but approximation is not the reality
 
oh
orbital
is a tool
for calculating stuff
i think
 
yes
they only exist for one-electron systems like hydrogen, helium ion, lithium dication, etc.
 
10:39 AM
just like 2d graphs on which we draw different shapes and calculate their areas using the coordinates of the graph
the graph is also a tool
just like the orbital
its not really there
but we can do calculations and stuff with it
thats what i think anyway
 
something like that
 
10:53 AM
@MartianCactus you can bring concepts here to see which ones are wrong
if you are interested in disproving your textbook
 
11:22 AM
!!img/serotonin
 
@Loong Yeah, it's not that image
 
 
2 hours later…
1:38 PM
!!img/5-ht
 
!!img/Ds substance
 
!!img/1-aza-3-(2-aminoethyl)-5-hydroxyindene
 
No result found.
 
1:45 PM
I guess nobody was interested in non-standard nomenclature.
 
!!img/paracetamol
 
oh, the "para" really means para-
I guess it is para- + acet- + am- + ol.
 
2:01 PM
Who hath calleth me?
12 mins ago, by DHMO
oh, the "para" really means para-
Oh hi @DHMO o/
Senpai @Jan \o/
Now that I think about it, @M.A.R. said he'd quit changing his username every now and then...he didn't mention display photo though -_-
Not that it matters...since Trump's probably going to nuke Iran in a couple of days ._.
 
Jan
Hello, my dear @para­sock o/
 
snuggles up against @Jan's foot
20
Q: What kind of spells would magicians cast in combat if the fuel to magic is very expensive

reschIn the story I’m working on, there is a strict ruleset on how magic works, one of the main points being it needs a “fuel” to work, and that “fuel” is VERY expensive. That being, most magicians uses their skills saving the most fuel possible. Against ordinary foes, without any magical abilities, t...

18
Q: I was fingerprinted in Düsseldorf on exit. Am I under scrutiny?

raulbarosI have a 1-year multiple entry Schengen visa 90/180 issued by Italy. Out of five trips, I used it twice to enter Italy. The other three times, I entered Germany but stayed once in Luxembourg and twice in Holland. I arrived and departed from Germany because the flights there were cheaper. My...

^ Ouch
Searches for posts to upvote...just happens to find some of @Jan's
 
2:19 PM
@paracresol hi
 
Brian o/
 
@Martin-マーチン There's a chance. I don't know if you can color bonds/atoms in a gradient shade, though -- you might only be able to do that with isosurfaces. I'd have to play with it.
 
Hey cool. I couldn't find anything, I wasn't even able to make out how you'd call this kind of visualisation...
 
I know how I would first try to do the coloring in VMD; just dunno if it would actually work.
 
well, I haven't even installed it yet, because again you need to register to actually try it out...
 
2:31 PM
The registration is really simple.
 
2:42 PM
@Mart On a quick fiddle, no, I don't think you can do exactly what that figure shows, at least not without writing a custom renderer.
This is as close as I was able to get:
Putting isovolume surfaces around each atom and coloring those.
 
@hBy2Py what is this?
 
Response to Mart from here
 
what molecule is that?
 
hmmm... well, i thought you might know
 
I don't even know the legend
 
2:45 PM
you could comment though that it doesn't work
 
I guess benzene.
 
@DHMO This is coloring isovolumes around each atom of benzene with the electron density.
 
Hmm...
 
Winner winner
 
why did you use the electron density?
 
2:46 PM
Does it contradict this?
 
It's the CUBE file I had on hand.
 
 
hmmm... but why would you need a cube file to begin with?
 
To color volumetrically
I don't know what structure the underlying dataset of that OP has
Doing that sort of coloration; I think a volumetric dataset is the only way you would be able to do it in VMD.
 
well, it's a graphene sheet with one defect
 
2:48 PM
If you had some sort of mapping table of atoms/bonds to colors, maybe there'd be another way.
 
and then you colour the bonds according to bond length
 
mm, ok.
<scratches chin>
 
sure... i just thought VMD might be the most flexible because of the tcl interface
 
Mm, I have no experience with the scripting yet.
Probably you could do just about anything if you scripted it?
No idea though.
 
:D np... i just thought you may be the one with the most experience
 
2:51 PM
Oy, that's not saying much. I have modest expertise with the few tools I use, but I definitely have not explored a large number of any class of tools.
 
haha... i know what you are saying... i'm mostly figuring things out on the go, too.
 
It'd be challenging... VMD colors molecular structures in an atom-centric way
at least with the default representations
 
i think i really need to look into that
 
I suspect it'd be a pretty substantial coding project to write a bond-centric renderer
I like VMD a lot
 
can it read g09?
nbo6?
 
2:55 PM
It has some weaknesses -- in what I've encountered, its coloring routines in volumetric renderering are annoyingly limited
I don't think it reads any .fchk's, actually, looking at the load menu
I don't see NBO anywhere... what'd the file extension be?
That figure could be from Blender... (@Mart)
 
nbo has a variety of extensions it usually starts with .31 and goes to .42
 
<nod>, that's what I recalled.
 
@hBy2Py holy carp... that looks complicated
 
Nope, no .## extensions in there.
Yeah, Blender has a reputation for a hella steep learning curve.
 
well... i personally think images are not that important in a scientific publication... so there is one thing not to learn ;)
 
3:03 PM
Fancy images are often overrated.
 
@hBy2Py that's what i love about chemcraft... it seems to be the only program that supports nbo out of the box with no stupid creepy workarounds necessary
 
Well designed, clean, simple charts, with carefully selected data and presentation, are invaluable.
 
@hBy2Py i have to admit, i'm spending much too much time on graphics recently...
 
Hello
 
I spent SOOO much time in grad school working up these fancy slides with animated whoozygigs.
 
3:05 PM
@Mithoron \o/
 
Complete waste.
'allo, Mith
 
@hBy2Py i love a good animation in a slide... like rotating molecules... thats neat...
doing that with latex now, too... that's pretty grand ;)
 
How this got 6 upvotes:
5
Q: Energy levels in an atom

FrostyI have been thinking about energy levels of an atom. When we study line spectra of hydrogen atom we say that when electrons jumps back from a higher shell to a lower shell it emits photons of certain frequency, but in that example we say that hydrogen has infinite energy levels and electron can j...

 
@Martin-マーチン <boggles>
 
@Mithoron not everyone is as knowledgeable as you?
 
3:07 PM
It's asking about "not having d-orbitals"...
 
@Martin-マーチン Hehe, lemme post my AICHE 2010 slides to ResearchGate here really quickly...
 
@hBy2Py how do you make slides?
 
@Mithoron people heard in class that nitrogen does not have d orbital lol
so they would wonder how come there are infinitely many orbitals
 
@Martin-マーチン All Powerpoint
 
@hBy2Py oh... tried that once... worst five minutes of my life
 
3:13 PM
@Martin-マーチン Enh, I'm used to it.
Much easier knowing a lot of the keyboard shortcuts.
 
good for you i guess... i like to code this stuff with latex... no mouse required ;)
and really portable
 
Basically no one we interact with in terms of material preparation uses anything other than Windows/MS Office
So interop is a non-issue.
 
well, the good thing about talks, and posters is, that they are entirely my responsibility, so i can use whatever i want
papers i do with word... which is a pain sometimes, but mostly because nobody utilises it in the way it is meant for cooperating people
 
@Martin-マーチン <nod>, we do actually do a lot of collaborative writing/slide making
so a measure of interop is important
Back in grad school it would've mattered somewhat less -- except that my advisor was a strict MacOS / MS Office user
 
how is windows cloudbased interop? any experience?
 
3:18 PM
He would have been very unhappy if I'd handed him a LaTeX presentation or manuscript
No experience
I've heard bits and pieces of good things
No especial negatives
Ok, so check out the whizbang animations in this puppy:
 
when you know how tracking changes works in ms and how to make a decent version tracking, then putting it in the cloud is the next logical step...
 
<nod>
 
if you have no idea about tracking changes, then don't bother...
so I don't bother...
 
I use Word's built in features way more than just about everyone I know
 
anymore
¯\_(ツ)_/¯
 
3:20 PM
I actually set up my styles
instead of having everything being a hacked version of Normal
Drives me nuts trying to work with docs others have put together
5
 
i use the default style for everything, because i actually like it quite a bit
haha... so much lol
 
Guess what this is.
 
@DHMO methanol?
 
Ethane
Ah, no..
hydrazine
mmmm
 
@Loong it does look similar to methanol.
@hBy2Py don't search the internet lol
 
3:25 PM
I'm not
These are completely uneducated guesses. :-)
 
@hBy2Py we have a winner here
 
Interesting -- looks like occasionally you get some NH4+ fragments, then.
 
I don't think so
those are NH3+ fragments
 
Oh, <headdesk>
stupid mental math
righto.
 
Jan
As long as mental maths doesn’t make you mental ;)
 
3:30 PM
Makes me mental how bad I've gotten at mental math.
I can do a variety of crazy calculus and algebra in my head... just not addition.
 
@hBy2Py When we had to write reports for a new project, we usually got new doc templates from the electronic document management system that we were not supposed to change. Of course, the first thing was always to change the typographic mistakes and other Word settings. Apparently, people working in document managment don't know the first thing about Word and typography. :-|
 
Guess what this is.
 
@Loong Word is preposterously powerful. 99.999%+ of users use 0.001% of the features. And, even those they do use, often they use poorly/incorrectly.
@DHMO Formic acid?
 
@hBy2Py perfect
could you tell me your line of thinking?
 
1) What's the molecular ion?
---> m/z = 47 is that tiny peak --> 48 MW
2) Next major grouping is 16 m/z lower
---> implies an oxygen is present
3) Next major group is ~12 m/z lower
----> implies carbon is present
4) ~20 m/z remains
---> Probably the other heavy element is oxygen
---> CO2Hx
5) Formic acid is HCOOH, which is only m = 46, but I could see it picking up an extra proton somewhere
So that seemed like the best guess
Formaldehyde only has one oxygen
 
3:40 PM
@hBy2Py you probably meant 46 MW
 
No, 48 MW was my initial thinking
 
interesting
could you explain the base peak at 29?
 
But by the time I got to (5), a molecule MW of 48 didn't make sense
I'd've needed a Ne or an F.
And that would've been really exotic
Base peak at 29 is probably loss of hydroxide.
46 - 29 = 17
 
I meant, why is it the base peak?
 
It's formaldehyde minus H-?
 
3:44 PM
but why is it the base peak?
As in, why is it so abundant?
 
Oh.
Full disclosure: I don't actually know mass spec that well.
That level of ion fragmentation rationale is beyond me.
 
oh, it just means, that species is quite stable
 
<nod> -- I have no clear idea why that would be
 
so why is formic acid minus hydroxyl anion stable?
 
I assume it's HCO+
 
3:46 PM
that would be my assumption as well
 
But I have no particular insight into why it would be so abundant/stable
 
@hBy2Py Yes, I totally agree. When I have to work with a document from another source, I usually have to correct many botched settings or other mistakes first. Often settings are abused for things that they are not intended for. Sometimes it is easier to copy the contents without formatting into a new clean document.
 
@ortho, @Jan, any idea?
 
maybe resonance?
 
@hBy2Py o/
@Loong o/
 
3:46 PM
<tips hat @para>
 
@paracresol hi
 
I have this super bad feeling that my first post on the Politics.SE is going to be the most downvoted post there is :'(
 
@hBy2Py could you draw its structure?
 
@Loong <nod>. I've had situations where Word has flatly refused to let me reassign the style of a given paragraph. Maddening.
@paracresol I am staying so far away from any SE site likely to be fraught with controversy.
 
0
Q: Could Germany sue the former Allied nations for War Crimes and Crimes against Humanity they committed during WW2?

paracresolWar is a really messy business. Especially when you're talking about the Second World War. In every major human conflict that took place in the past two centuries, both sides of the conflict would, at some point, resort to these horrendous, inhumane atrocities that go against the conduct of war ...

 
3:48 PM
So not worth it.
@DHMO $\ce{H-C^+=O}$ ?
 
@hBy2Py and resonance?
 
@hBy2Py Wise choice
Nods
 
@DHMO Probably not. Seems unlikely the positive charge would spend much time on the oxygen?
 
@hBy2Py hmm...
but that is indeed how acylium ions are stabilized
also, you can compare this ion to carbon monoxide, which surprisingly is positively charged on the oxygen atom
 
Huh.
Well, then very possibly.
 
3:55 PM
 
Running a calculation now...
 
Could anybody help me in this
Oh sorry @DHMO @hBy2Py I thought the discussion is over
 
^ Crystal Field Theory helps ;)
 
@paracresol how
 
@koolman No worries, can have more than one thing going at once.
@koolman In only one of these do the ligands change.
 
3:57 PM
@paracresol how it relates with colour
@hBy2Py in option A and B
 
@Kool is the answer (2)?
 
@paracresol yes
 
Smug expression
 
wha... I completely don't understand that question then.
 
How ?? @paracresol
 
4:01 PM
Because the ligands in (2) change completely.
 
@hBy2Py Oh wait, the question says: Choose the incorrect one...
 
How is (2) incorrect?
 
@hBy2Py Perhaps the question meant: Choose the *correct one?
 
No, IMO three of the four are correct.
Based upon the (really pretty stupid) question wording.
 
@paracresol may be
 
4:03 PM
@hBy2Py Hmm... I only evaluated option (2) since that struck me as unique [Strong field ligand--->weak field ligand]
 
I think you're thinking about it too scientifically
All four show a color change
Only one of them shows a color change with no change in the ligands whatsoever.
 
@hBy2Py Go on!
 
In the solution it is given as complex with strong field ligand absorb colour of more energy
But unable to understand it
 
Did you include all of the question in your image?
Because based on what you posted, I think the answer should be (3).
 
@hBy2Py yeah
@hBy2Py why
 
4:05 PM
The color change in (3) is redox; that in the other three is due to changes in the ligand environment.
 
^ Hmm...good point
Wracks brain furtively
 
@hBy2Py this could be the reason
 
@Kool I'll take a look at it and tell you (tomorrow perhaps?). Need to refer something before I say anything else...also there's what Brian said too. @hBy2Py I'll ping you tomorrow as well, so you can verify my answer ._.
See ya @hBy2Py Brian o/
 
@para I have only the vaguest knowledge of ligand field theory and coordination complex orbital configurations &c.
What you come up with I will probably only be able to smile and nod at. :-)
later!
 
4:11 PM
@DHMO I ran a quick ORCA optimization on HCO+:

! RKS PBE0 def2-SVP def2-SVP/J RIJCOSX
! GRID4 GRIDX5 TIGHTOPT ANFREQ
! PRINTBASIS

* xyzfile 1 1 HCO_p.xyz
Then ran the resulting wavefunction through a QTAIM analysis in MultiWFN
The AIM charges I get are:

H +0.51
C +1.43
O –0.94
 
That's interesting
 
The ELF basins show:

C-H bond : 2.21e (~single)
C-O bond : 3.91e (~double)
O LPs : 3.66e (slightly deficient value for two lone pairs)
C core : 2.09e (carbon 1s electrons, typical value)
O core : 2.13e (oxygen 1s electrons, typical value)
 
@hBy2Py could you run your programs for CO?
 
Sure, I think I even have that already optimized somewhere...
Back on HCO+ briefly, the H-C bond is a standard covalent bond, but the C-O bond is somewhere between a charge-shift bond and a dative / coordinate covalent bond
Mmmm... the C-O bond in CO is very similar to the C-O bond in HCO+
Which is logical, HCO+ may just be protonated CO
 
but the O is supposed to be positive... @hBy2Py
 
4:25 PM
Hi
 
Hello
 
edited !
 
@DHMO That may be, but QTAIM at least doesn't see it that way.
C +1.2
O -1.2
 
$H^+$ and $H_3 O^+$ are same?
 
@Ramanujan Not strictly, but for most purposes, yes, when looking at acids in aqueous solution.
 
4:27 PM
yes
@hBy2Py hmm...
 
vamoose
 
do you have any MO-related software?
 
In what sense they are same? Both have positive Oxidation state but one is only Hydrogen and other has one oxygen and 3 hydrogen
 
@Ramanujan you can view $\ce{H3O+}$ as $\ce{H+}$ attached to $\ce{H2O}$.
 
@DHMO attached to means X_{aq} ?
 
4:32 PM
attached to means bonded with
 
Ok
 
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