Doubtful, doubtful...

Gosh, just realized that I'll be having my first paper this Sat on Polymer Chemistry. Have yet to start revising. :( Gotta start soon though. Actually I am not so worried about this course; should be able to pass with a decent grade. My next exam will be on 31st May and that is on Bioanalytical Chemistry. Ha, kinda worried about that as I didn't do well in the mid-term. The module on Advanced Organic Chemistry II is non-examinable and I've gotta submit an essay. Whatever the case is, I guess I have live past the "grades chasing" stage. I guess I have lived past that ever since I returned from exchange in 2006. Lol.

Met up with problems in my research. It seems that computational chemistry some times gave us result that we doubted. The highly popular "B3LYP" method seems to be popular just because it is convenient and apparently, if things agree with the experiment, then it's publishable. If not, then gotta try another method or just dump it until a better method comes along. Sometimes, we will doubt whether the things we are doing are right.

I started working on this Si cyclobutene analogues and B3LYP gave not-so-accurate geometries and energies. I "dumped" it aside for a while when Prof. Wu gave me this hydrosilylation project. Yesterday, I read on a new method call "B2-PLYP" and it seems to give better results, as shown by several publications. I tried it on Gaussian 03 and it works!! It gave the correct geometries and most importantly, more reasonable energies. However, it can't calculate frequencies as it sort of clashes with the Gaussian system. I emailed the prof who developed this method and he told me to use another software call OSCA. I went to take a look and OSCA seems to be difficult to use. Also, Gaussian based software cannot open its file. :( Sigh. Then how? Lol. I emailed Gaussian too; waiting for their reply. Hope they will be able to solve the problem and allow B2-PLYP to be used in Gaussian. All these softwares... dont' know lah. I am not a computer geek. Gave me headache whenever I am reading the manual.

Learning computational chemistry has certainly made me more critical. Nowadays, I feel that a lot of research are blown up and they are not as glamarous as they seem.

Ha, sometimes I feel that when profs (and students as well) like to ask a question and then solve the question themselves. It's like "creating a problem that does not exist and solves it". A series of exchanges at a group meeting:

A: Have you considered solubility? From experience, I think solubility of the catalyst will affect the reaction.

B: Not really...

C: etc etc etc. Yah, just like what A said, the solubility will affect. Maybe you can rethink about the whole thing and come out with a better way of solving the problem ...

A: (realizing that actually it's not an issue) Come to think of it, solubility is not that important as the thingy is afterall a catalyst. As long as it has some solubility, maybe one molecule per 10000 substrate, it is good enough.

C: (realizing it but maybe coz of pride, wanna defend his last statement) Yah, but it does affect as well. It's still an issue as we never know how much is enough?

A: ... ...

Lol.