Crystal Habit Modification of Vitamin C (L-Ascorbic Acid) due to Solvent Effects

Ali ARSLANTAŞ; Walter C. ERMLER; Rahmi YAZICI; Dilhan M. KALYON

Article Details

Crystal Habit Modification of Vitamin C (L-Ascorbic Acid) due to Solvent Effects

Authors:

Ali ARSLANTAŞ | Walter C. ERMLER | Rahmi YAZICI | Dilhan M. KALYON

Publisher:

TUBITAK

Journal:

Turkish Journal of Chemistry 2004 Vol.28 Issue 3, pp.255-270

Document Type:

Article

Publication Date:

2/2004

Document Language:

Turkish

Document ID (Org No.):

2000729315

Frequency:

Bimonthly

eISSN:

1303-6130

pISSN:

1300-0527

Abstract:

 

Crystal morphologies are predicted for vitamin C (L-ascorbic  acid) using attachment energy methods.  The significant differences  between predicted and observed morphologies when vitamin C is grown  from water, isopropyl alcohol, acetone-water solution, and isopropyl  alcohol-methanol solution are attributed to the effect of solvent on  the growth rate of the various crystal habit faces.  This effect,  particularly the role of hydrogen bonding between solvent and crystal  surface, is examined.  Molecular modeling is combined with the results  of simple experiments charting the habit shift of vitamin C as a  function of the hydrogen bonding tendency of the solvent or solvent  mixture.  Attachment and slice energies can be determined from  periodic bond chain (PBC) analysis or calculated directly from the  crystal structure by partitioning the lattice energy calculated from  each symmetrically independent molecule in the unit cell into slice  and attachment energies.  First in the PBC analysis of vitamin C the  Cerius2 molecular modeling package was used to search for connected  nets in a given range of orientations (hkl).

 

Crystal morphologies are predicted for vitamin C (L-ascorbic  acid) using attachment energy methods.  The significant differences  between predicted and observed morphologies when vitamin C is grown  from water, isopropyl alcohol, acetone-water solution, and isopropyl  alcohol-methanol solution are attributed to the effect of solvent on  the growth rate of the various crystal habit faces.  This effect,  particularly the role of hydrogen bonding between solvent and crystal  surface, is examined.  Molecular modeling is combined with the results  of simple experiments charting the habit shift of vitamin C as a  function of the hydrogen bonding tendency of the solvent or solvent  mixture.  Attachment and slice energies can be determined from  periodic bond chain (PBC) analysis or calculated directly from the  crystal structure by partitioning the lattice energy calculated from  each symmetrically independent molecule in the unit cell into slice  and attachment energies.  First in the PBC analysis of vitamin C the  Cerius2 molecular modeling package was used to search for connected  nets in a given range of orientations (hkl).

Article Details

Crystal Habit Modification of Vitamin C (L-Ascorbic Acid) due to Solvent Effects

Authors: Ali ARSLANTAŞ | Walter C. ERMLER | Rahmi YAZICI | Dilhan M. KALYON

Publisher: TUBITAK

Journal: Turkish Journal of Chemistry 2004 Vol.28 Issue 3, pp.255-270

Document Type: Article

Publication Date: 2/2004

Document Language: Turkish

Document ID (Org No.): 2000729315

Frequency: Bimonthly

eISSN: 1303-6130

pISSN: 1300-0527

Issues

Authors:

Ali ARSLANTAŞ | Walter C. ERMLER | Rahmi YAZICI | Dilhan M. KALYON

Publisher:

TUBITAK

Journal:

Turkish Journal of Chemistry 2004 Vol.28 Issue 3, pp.255-270

Document Type:

Article

Publication Date:

2/2004

Document Language:

Turkish

Document ID (Org No.):

2000729315

Frequency:

Bimonthly

eISSN:

1303-6130

pISSN:

1300-0527