Subject: Circular Dichroism

From: "Victor Anisimov" <[email-masked]>
Date: Thu, 1 Mar 2001 17:44:26 +0100

Dear Computational Chemists:

As you know well Circular Dichroism (CD) spectroscopy is a
powerful tool in research of molecular structure mainly because
of its biochemistry and stereochemistry application. As a
relatively complex method it has many different methodological
aspects of establishing a relationship between experimental
spectrum and underlying molecular structure.

If you are working in a field of CD spectroscopy or consider
it as a promising research tool please take a look at the
questionnaire below. The main idea of this questionnaire is to
understand what aspects of CD spectroscopy are requested by
larger community of researchers. Your help in this regard is
highly appreciated.

Your replies arrived before 11th of March 2001 will automatically
take part in free software drawing. List of this software is
shown below.

I kindly request sending your replys directly to me so it will
not bother other people on the list who are not interested in
this topic.

Please fill free sending this information to your colleagues and
friends who can be interested in it. As usually I will summarize
all the results obtained and post them back to the list along with
a list of people who won particular programs.

Sorry for possible crossposting if someone already received this
questionnaire from a different source.

With kind regards,

Victor Anisimov, PhD,
Senior Software Researcher - Computational Chemist
FQS Poland, a Fujitsu company
ul. Starowislna 13-15, 31-038 Krakow, Poland
Email: [email-masked]
Tel.(+48 12) 429-4345  Fax(+48 12) 429-6124

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Electronic Circular Dichroism (CD) Questionnaire

Your personal information regarding free software drawing:

Name _____________________________________
Affiliation ______________________________
Telephone ________________________________
Fax ______________________________________
Address __________________________________
e-mail ___________________________________

Please feel free marking more than one relevant answer on any question
of this questionnaire whenever it describes better your opinion.

1. I would like to take part in drawing of:
  __ Quantum CAChe
  __ MOPAC2000 for Windows
  __ MOPAC2000 for Linux
  __ WinMOPAC
  __ ChemFrontier

Not familiar with this software, check http://www.fqspl.com.pl/

2. What are your interests?
  __ Analytical Chemistry
  __ Biochemistry
  __ Computational Chemistry
  __ Inorganic Chemistry
  __ Medicinal Chemistry
  __ Organic Chemistry
  __ Physical Chemistry
  __ Other. Please specify ___________________

3. Where do you work?
  __ Academic institution
  __ Commercial company
  __ Government institution
  __ Other. Please specify ___________________

4. Does your work have any relationships with CD Spectroscopy?
  __ Yes
  __ Not now, but may be in future
  __ Not at all

5. Do you have in your Lab a CD spectropolarimeter?
  __ Yes
  __ No
  __ We may have it in future

6. What source of CD data you have?
  __ Direct CD measurements
  __ Computer simulations
  __ Other. Please specify ___________________

7. What are your interests and objectives in application of CD spectra?
  __ Absolute configuration
  __ Conformational analysis
  __ Spectra-structure relationship
  __ New synthetic chiral compounds
  __ Natural compounds
  __ Peptides, proteins research
  __ Nucleic acids research
  __ Carbohydrates
  __ Synthetic polymers
  __ Other. Please specify ___________________

8. Are you interested in calculation of CD spectra?
  __ Yes
  __ No
  __ Not now, but may be in future

9. What quantum-chemistry method do you use for CD spectra calculation?
  __ Ab initio
  __ DFT
  __ Semiempirical methods
  __ I do not calculate CD spectra

10. What program do you use for CD spectra calculation?
  __ Please specify ___________________

11. Would you like to have a computer program for simulation of CD
spectra?
  __ Yes
  __ No
  __ Not now, but may be in future

12. What is your preferred platform for computer simulation of CD
spectra?
  __ Windows desktop
  __ SGI workstation
  __ Linux workstation
  __ Other. Please specify ___________________

13. Which functional groups include interesting for you molecules?
  __ Ketone
  __ Acid (ester, lactone)
  __ Amide (lactam)
  __ Aromatic
  __ Complex
  __ Amine (hydroxyl)
  __ Halogen
  __ Nitrile
  __ (Dy)ene
  __ Other. Please specify ___________________

14. In calculation of what transitions are you interested in?
  __ n-p*
  __ p-p*
  __ n-sigma*
  __ Other. Please specify ___________________

15. Are your chromophores inherently chiral or achiral?
  __ chiral
  __ achiral

16. What mechanism of optical activity do you apply to the
interpretation of your CD spectra?
  __ Static mixing (one-electron model)
  __ Dynamic coupling (coupled-oscillator model)
  __ Exciton coupling
  __ Other. Please specify ___________________

17. What solvents do you use for registration of CD spectra?
  __ Acids
  __ Water
  __ Alcohols
  __ Acetonitrile
  __ Chloroform
  __ Hydrocarbons
  __ Dioxan
  __ Aromatic

18. Are you interested on solvent influence on the CD spectra of your
compounds?
  __ Yes
  __ No

19. Does nature of solvent affects essentially on value of Cotton effect
of your samples?
  __ Yes
  __ No

20. Are you interested on temperature influence on CD spectra?
  __ Yes
  __ No

21. Your compounds have
  __ Rigid molecular structure
  __ Flexible molecular structure

22. Do you require a statistical conformational analysis or molecular
dynamics calculation of your compounds during simulation of their CD
spectra?
  __ Yes
  __ No

23. What characteristics of calculated CD spectra are you interested in?
  __ Sign of Cotton effect
  __ Optical rotatory power
  __ Oscillator strength
  __ Magnitude wavelength of maximum of CD band

24. How do you usually do interpretation of CD spectra?
  __ Yourself
  __ With help of consultant
  __ Other. Please specify ___________________

25. Do your samples undergo degradation or epimerization during
registration of CD spectrum?
  __ Samples are stable
  __ Samples are non-stable

26. Are you interested in simulation program of CD spectra coupled with
HPLC (on chiral or achiral phases)?
  __ Yes
  __ No
  __ Not now, but maybe in future

27. HPLC monitoring is interested for you due to determination of:
  __ Absolute configuration
  __ Asymmetric synthesis products
  __ Optical resolution products
  __ Enantiomeric (diastereomeric) excess
  __ Other. Please specify ___________________

28. Are you interested in simulation of Vibrational CD (VCD) spectra?
  __ Yes
  __ No
  __ Not now, but maybe in future