Chemical Forums

Please login or register.

Login with username, password and session length

Sponsored links

Pages: [1]   Go Down

Author Topic: prediction of optical rotation  (Read 1917 times)

0 Members and 1 Guest are viewing this topic.

PKa

  • New Member
  • **
  • Mole Snacks: +0/-0
  • Offline Offline
  • Posts: 7
prediction of optical rotation
« on: July 21, 2018, 06:39:49 AM »

HI I am new to this forum and am looking to get some answers from chiral chemistry experts.
I am curious to know if one can predict the optical rotation of a compound if we know the optical rotation of individual components that are part of the molecule. for example, can we predict or use a formula to predict the optical rotation of Boc-Cys-Ala-OMe if we know the optical rotations of Boc-Cys-OH and H-Ala-OMe?
As far as I know, it is not possible to predict the optical rotation of any compound unless it is a reported compound with a known specific rotation. I would appreciate any leads or links to read more on he topic.
Logged

phth

  • Chemist
  • Full Member
  • *
  • Mole Snacks: +32/-4
  • Offline Offline
  • Posts: 420
Re: prediction of optical rotation
« Reply #1 on: July 25, 2018, 07:59:45 PM »

It can be done with DFT, but it is complicated.  Do you forget about the S-cis/S-trans isomerism that only exists between Cys-Ala not Cys+Ala
Logged

PKa

  • New Member
  • **
  • Mole Snacks: +0/-0
  • Offline Offline
  • Posts: 7
Re: prediction of optical rotation
« Reply #2 on: July 26, 2018, 04:11:59 PM »

Thanks for the reply. I do not remember having read anywhere about this kind of calculation . Yes S-cis and S-trans would make it little more complicated. It would be interesting to find out that somebody had already done this kind of study.
Logged
Pages: [1]   Go Up
 

Mitch Andre Garcia's Chemical Forums 2003-Present.

Page created in 0.102 seconds with 24 queries.