Does Organic Chemistry Have Strong Roots in Computational Chemistry?

[QuantumChemist]

So I'm an undergraduate student in Chemistry in my junior year and I recently transferred schools for a better science program. The one I was at was very, well, easy. Like toddler easy. I never went to class and I aced everything. Here, they're far ahead and it's much more rigorous.

I was hoping someone in the field would be able to tell me if I'm not good at organic chemistry, and I don't mean just that I find it hard, I mean I really don't friggin get it. I just can't seem to wrap my head around spatial relationships and concepts that aren't represented using mathematics. My interest is in computational chemistry as I'm very interested in quantum mechanics and it's mechanisms in chemical reactivity.

If I'm strong in mathematics and physical chemistry, will that be enough to compensate my complete inability to do good in organic?

 

[chill_factor]

In grad school you pick a specialization. The traditional ones are analytical, bio, organic, inorganic, physical and theoretical. You only do classes from your specialization. You won't ever have to take organic chemistry again.

 

[QuantumChemist]

That is incredibly good to hear. My interests are in physical and theoretical, but as long as I don't have to touch organic I'll be darn happy. Thanks for your help.

 

[chemisttree]

In grad school you pick a specialization. The traditional ones are analytical, bio, organic, inorganic, physical and theoretical. You only do classes from your specialization. You won't ever have to take organic chemistry again.

What graduate school are you referring to? I've never heard of a graduate school in chemistry that doesn't require advanced training in organic chemistry as well as physical and inorganic.

 

[Einstein Mcfly]

Organic chemistry makes greater use of spatial reasoning than perhaps any other field of chemistry, and you could get a PhD in theoretical chemistry without being strong in it (as I did). However, a great deal of the concepts and terminology in orgo is used in the whole of chemistry and understanding and knowing them will make you a much more useful and successful chemist regardless of what field you're in. Also, performing computational research on organic reactions is a huge portion of what professional computational/theoretical chemists do (as I'm doing now) and knowing organic chemistry (or at least the main ideas/rules) really helps to move the work along. I'm finding myself going back over much of my brief orgo work and wishing that I'd taken it more seriously at the time.

In short, you don't need to be great at it and certainly don't need to be as up on it as those who will go on to do it professionally, but don't ignore it either. It's a very worthy field and respecting it will only help you as a scientist.

 

[QuantumChemist]

Thank you for the help. I've been doing my best and I'll keep it up. Thanks again.

 

[chill_factor]

What graduate school are you referring to? I've never heard of a graduate school in chemistry that doesn't require advanced training in organic chemistry as well as physical and inorganic.

UCSD, UC Davis, UT Austin, Cornell, Arizona State, Utah, Wisconsin and N more.

You only take courses in your own specialty at the majority of schools I've seen. In fact I've seen maybe 1 school, Northwestern, that forces students to take classes outside their specialty. There's no problem with that since advanced organic synthesis has nothing to do with statistical mechanics or electrochemistry.

The exception is analytical. They usually have to take a few physical classes too, and many physical students take analytical classes.

 

[Einstein Mcfly]

I got my PhD from Northwestern a few years ago, and all students had to take quantum mechanics and either "Structural Inorganic chemistry" (lots of NMR stuff) or "Physical organic Chemistry" (didn't take it, really wish that I had). I don't know that that's really all that "broadening" though. After that one quantum class, the orgo folks went of and took orgo classes, the inorganic folks did the same, and after that one inorganic or "physical organic" class, the pchemists went off and took kinetics and stat mech and quantum 2 etc. I never thought of that as a particularly "broad" curriculum.

 

[SteamKing]

Not every subject will have a strong relationship with mathematics.

Organic chemistry as a discipline has been around 150-200 years max.

Computational chemistry? Maybe 30-40 years. The latest quantum chemical calculations take so long to complete that they are at present impractical except for very simple compounds. In 50 years, who knows?

 

[Einstein Mcfly]

Not every subject will have a strong relationship with mathematics.

Organic chemistry as a discipline has been around 150-200 years max.

Computational chemistry? Maybe 30-40 years. The latest quantum chemical calculations take so long to complete that they are at present impractical except for very simple compounds. In 50 years, who knows?

Length of time being "around" certainly isn't a useful metric to measure the worth of a scientific discipline. The science of bodily humors was around for thousands of years before being replaced.

As for the comment on QC calculations, this seems like something that someone would have said twenty years ago. As I said in my previous post, there are many people (myself and the other member of my research group included) who perform very useful and accurate calculations that help organic chemists determine likely mechanism and enhance control over yields and side products. Both fields are doing just fine, thanks.

 

[chill_factor]

Not every subject will have a strong relationship with mathematics.

Organic chemistry as a discipline has been around 150-200 years max.

Computational chemistry? Maybe 30-40 years. The latest quantum chemical calculations take so long to complete that they are at present impractical except for very simple compounds. In 50 years, who knows?

Molecular dynamics are used very often in computational biology, polymer science, surface chemistry, mechanics of materials and basically anywhere that electron dynamics are not as important as simulating a lot of identical particles at once.

 

[czelaya]

My knowledge base of organic chemistry is pretty weak. The only courses I've taken were organic chemistry lectures 1 & 2; intermediate and advanced organic; 2 synthesis labs that were required for my undergraduate studies in molecular biology/biochemistry. My other undergraduate was in chemical physics.

That being said, my graduate studies through my masters (theoretical chemistry) and Ph.D (chemical physics/quantum chemistry) required no further studies in the qualitative analysis of organic chemistry. Personally, I don't care for organic, even though I did quite well in it. It's just a personal preference for my dislike in organic chemistry. Organic chemistry requires a certain mental methodology of thinking (just like any particular subject) that I frankly don't like. In addition, many theoretical chemist, physical chemist, chemical physicist, biophysicist, and biophysical chemist have always stated that a deeper appreciation of organic chemistry can only be an added asset. I certainly agree, many times I ask organic chemist on any insight that may be beneficial for research especially when it comes to binding studies and thermodynamic research of bio-molecules.

In my own particular research, I mostly deal with organic molecules (specifically, naphthalene structures (or any other conjugated aromatic systems) that have functional groups that undergo various forms of tautomerization) and try to quantify via topological analysis with molecular physics and quantum chemistry the total static electron density of molecules.

I don't have to know a great deal of organic chemistry to undergo this research but it does help when I know if an aldehyde group (or any specified meta, para, or ortho contributor) should shift electron density to a specified region within an organic structure.

 

[SteamKing]

My comments did not mean to imply the relative worth of a science as a function of the time it has been studied. I wrote what I did to show that organic chemistry as distinct from chemistry as a whole had been a specialized study for much longer than any computational chemistry studies.

Computational chemistry at the quantum level today cannot be done without access to high powered computing equipment. In 50 years, it might be that the power of a current supercomputer will be readily available to anyone.

The OP asked if organic chemistry had strong roots in computational chemistry, and my reply is this: How can it, when it was quite fully developed before computers became available to do the math?

 

[Jorriss]

The OP asked if organic chemistry had strong roots in computational chemistry, and my reply is this: How can it, when it was quite fully developed before computers became available to do the math?

You're right. It doesn't.

That being said, computational methods are becoming more common to synthetic chemists who are actually conducting syntheses. I know of very few places that actually intertwine computational methods into their organic and inorganic coursework below a graduate level, but researchers do use computers.

MD & monte carlo simulations are also becoming pretty common in drug design.