Finding the color of crystal violet theoretically












1












$begingroup$


I am trying to find the color of an organic molecule, crystal violet, theoretically. Crystal violet



I suspect that the color is due to the large conjugated system. My question is, how would I go about finding the energy levels of such a system? I know how to solve the Schrodinger equation for a particle in a ring or a box (i.e. benzene, or a poly-diene) to solve for energy levels and find the lowest-wavelength transition. But how would I do it for this sort of molecule?






quantum-chemistry







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  • 3




    $begingroup$
    You need something more sophisticated than particle in a box, probably (at least) Huckel theory.
    $endgroup$
    – orthocresol♦
    9 hours ago








  • 2




    $begingroup$
    Using some decent software.
    $endgroup$
    – Mithoron
    9 hours ago






  • 1




    $begingroup$
    You would have to make ridiculous simplifications. For starters, this molecule is not perfectly planar.
    $endgroup$
    – Karl
    5 hours ago










  • $begingroup$
    @karl it isn't planar? What happens?
    $endgroup$
    – Oscar Lanzi
    1 hour ago
















1












$begingroup$


I am trying to find the color of an organic molecule, crystal violet, theoretically. Crystal violet



I suspect that the color is due to the large conjugated system. My question is, how would I go about finding the energy levels of such a system? I know how to solve the Schrodinger equation for a particle in a ring or a box (i.e. benzene, or a poly-diene) to solve for energy levels and find the lowest-wavelength transition. But how would I do it for this sort of molecule?






quantum-chemistry







share|improve this question









$endgroup$








  • 3




    $begingroup$
    You need something more sophisticated than particle in a box, probably (at least) Huckel theory.
    $endgroup$
    – orthocresol♦
    9 hours ago








  • 2




    $begingroup$
    Using some decent software.
    $endgroup$
    – Mithoron
    9 hours ago






  • 1




    $begingroup$
    You would have to make ridiculous simplifications. For starters, this molecule is not perfectly planar.
    $endgroup$
    – Karl
    5 hours ago










  • $begingroup$
    @karl it isn't planar? What happens?
    $endgroup$
    – Oscar Lanzi
    1 hour ago














1












1








1





$begingroup$


I am trying to find the color of an organic molecule, crystal violet, theoretically. Crystal violet



I suspect that the color is due to the large conjugated system. My question is, how would I go about finding the energy levels of such a system? I know how to solve the Schrodinger equation for a particle in a ring or a box (i.e. benzene, or a poly-diene) to solve for energy levels and find the lowest-wavelength transition. But how would I do it for this sort of molecule?






quantum-chemistry







share|improve this question









$endgroup$




I am trying to find the color of an organic molecule, crystal violet, theoretically. Crystal violet



I suspect that the color is due to the large conjugated system. My question is, how would I go about finding the energy levels of such a system? I know how to solve the Schrodinger equation for a particle in a ring or a box (i.e. benzene, or a poly-diene) to solve for energy levels and find the lowest-wavelength transition. But how would I do it for this sort of molecule?






quantum-chemistry




quantum-chemistry






share|improve this question













share|improve this question











share|improve this question




share|improve this question










asked 9 hours ago









Neil ChowdhuryNeil Chowdhury

1666




1666








  • 3




    $begingroup$
    You need something more sophisticated than particle in a box, probably (at least) Huckel theory.
    $endgroup$
    – orthocresol♦
    9 hours ago








  • 2




    $begingroup$
    Using some decent software.
    $endgroup$
    – Mithoron
    9 hours ago






  • 1




    $begingroup$
    You would have to make ridiculous simplifications. For starters, this molecule is not perfectly planar.
    $endgroup$
    – Karl
    5 hours ago










  • $begingroup$
    @karl it isn't planar? What happens?
    $endgroup$
    – Oscar Lanzi
    1 hour ago














  • 3




    $begingroup$
    You need something more sophisticated than particle in a box, probably (at least) Huckel theory.
    $endgroup$
    – orthocresol♦
    9 hours ago








  • 2




    $begingroup$
    Using some decent software.
    $endgroup$
    – Mithoron
    9 hours ago






  • 1




    $begingroup$
    You would have to make ridiculous simplifications. For starters, this molecule is not perfectly planar.
    $endgroup$
    – Karl
    5 hours ago










  • $begingroup$
    @karl it isn't planar? What happens?
    $endgroup$
    – Oscar Lanzi
    1 hour ago








3




3




$begingroup$
You need something more sophisticated than particle in a box, probably (at least) Huckel theory.
$endgroup$
– orthocresol♦
9 hours ago






$begingroup$
You need something more sophisticated than particle in a box, probably (at least) Huckel theory.
$endgroup$
– orthocresol♦
9 hours ago






2




2




$begingroup$
Using some decent software.
$endgroup$
– Mithoron
9 hours ago




$begingroup$
Using some decent software.
$endgroup$
– Mithoron
9 hours ago




1




1




$begingroup$
You would have to make ridiculous simplifications. For starters, this molecule is not perfectly planar.
$endgroup$
– Karl
5 hours ago




$begingroup$
You would have to make ridiculous simplifications. For starters, this molecule is not perfectly planar.
$endgroup$
– Karl
5 hours ago












$begingroup$
@karl it isn't planar? What happens?
$endgroup$
– Oscar Lanzi
1 hour ago




$begingroup$
@karl it isn't planar? What happens?
$endgroup$
– Oscar Lanzi
1 hour ago










1 Answer
1






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3












$begingroup$

For a reliable and experimentally comparable answer, you really need to use a numerical method rather than a pencil and paper estimation. For an organic system this size you'll probably be safe using time-dependent density functional theory (TDDFT). Most computational chemistry packages have this built in. Off the top of my head, I know that Gaussian (commercial–standard for organic molecules like this), and GAMESS (free) both have TDDFT built in.



If you're intent on using a toy method you could use Hückel theory as orthocresol suggested. You could in principle tune the parameters of such a model until the excitation energy matches the experimental result, but I don't see what additional physical insight this would give you.






share|improve this answer











$endgroup$













  • $begingroup$
    Here's about limitations of pinging chemistry.meta.stackexchange.com/questions/3889/…
    $endgroup$
    – Mithoron
    7 hours ago










  • $begingroup$
    "... don't see what additional physical insight ..." Word.
    $endgroup$
    – Karl
    5 hours ago











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1 Answer
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active

oldest

votes








1 Answer
1






active

oldest

votes









active

oldest

votes






active

oldest

votes









3












$begingroup$

For a reliable and experimentally comparable answer, you really need to use a numerical method rather than a pencil and paper estimation. For an organic system this size you'll probably be safe using time-dependent density functional theory (TDDFT). Most computational chemistry packages have this built in. Off the top of my head, I know that Gaussian (commercial–standard for organic molecules like this), and GAMESS (free) both have TDDFT built in.



If you're intent on using a toy method you could use Hückel theory as orthocresol suggested. You could in principle tune the parameters of such a model until the excitation energy matches the experimental result, but I don't see what additional physical insight this would give you.






share|improve this answer











$endgroup$













  • $begingroup$
    Here's about limitations of pinging chemistry.meta.stackexchange.com/questions/3889/…
    $endgroup$
    – Mithoron
    7 hours ago










  • $begingroup$
    "... don't see what additional physical insight ..." Word.
    $endgroup$
    – Karl
    5 hours ago
















3












$begingroup$

For a reliable and experimentally comparable answer, you really need to use a numerical method rather than a pencil and paper estimation. For an organic system this size you'll probably be safe using time-dependent density functional theory (TDDFT). Most computational chemistry packages have this built in. Off the top of my head, I know that Gaussian (commercial–standard for organic molecules like this), and GAMESS (free) both have TDDFT built in.



If you're intent on using a toy method you could use Hückel theory as orthocresol suggested. You could in principle tune the parameters of such a model until the excitation energy matches the experimental result, but I don't see what additional physical insight this would give you.






share|improve this answer











$endgroup$













  • $begingroup$
    Here's about limitations of pinging chemistry.meta.stackexchange.com/questions/3889/…
    $endgroup$
    – Mithoron
    7 hours ago










  • $begingroup$
    "... don't see what additional physical insight ..." Word.
    $endgroup$
    – Karl
    5 hours ago














3












3








3





$begingroup$

For a reliable and experimentally comparable answer, you really need to use a numerical method rather than a pencil and paper estimation. For an organic system this size you'll probably be safe using time-dependent density functional theory (TDDFT). Most computational chemistry packages have this built in. Off the top of my head, I know that Gaussian (commercial–standard for organic molecules like this), and GAMESS (free) both have TDDFT built in.



If you're intent on using a toy method you could use Hückel theory as orthocresol suggested. You could in principle tune the parameters of such a model until the excitation energy matches the experimental result, but I don't see what additional physical insight this would give you.






share|improve this answer











$endgroup$



For a reliable and experimentally comparable answer, you really need to use a numerical method rather than a pencil and paper estimation. For an organic system this size you'll probably be safe using time-dependent density functional theory (TDDFT). Most computational chemistry packages have this built in. Off the top of my head, I know that Gaussian (commercial–standard for organic molecules like this), and GAMESS (free) both have TDDFT built in.



If you're intent on using a toy method you could use Hückel theory as orthocresol suggested. You could in principle tune the parameters of such a model until the excitation energy matches the experimental result, but I don't see what additional physical insight this would give you.







share|improve this answer














share|improve this answer



share|improve this answer








edited 7 hours ago

























answered 8 hours ago









PJ RPJ R

997113




997113












  • $begingroup$
    Here's about limitations of pinging chemistry.meta.stackexchange.com/questions/3889/…
    $endgroup$
    – Mithoron
    7 hours ago










  • $begingroup$
    "... don't see what additional physical insight ..." Word.
    $endgroup$
    – Karl
    5 hours ago


















  • $begingroup$
    Here's about limitations of pinging chemistry.meta.stackexchange.com/questions/3889/…
    $endgroup$
    – Mithoron
    7 hours ago










  • $begingroup$
    "... don't see what additional physical insight ..." Word.
    $endgroup$
    – Karl
    5 hours ago
















$begingroup$
Here's about limitations of pinging chemistry.meta.stackexchange.com/questions/3889/…
$endgroup$
– Mithoron
7 hours ago




$begingroup$
Here's about limitations of pinging chemistry.meta.stackexchange.com/questions/3889/…
$endgroup$
– Mithoron
7 hours ago












$begingroup$
"... don't see what additional physical insight ..." Word.
$endgroup$
– Karl
5 hours ago




$begingroup$
"... don't see what additional physical insight ..." Word.
$endgroup$
– Karl
5 hours ago


















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