Abstract:
:The impact of crystalline forces on the solid-state circular dichroism (CD) spectrum of hypothemycin (), a biologically active molecule extracted from natural sources, has been analyzed by means of time-dependent density functional theory CD calculations. Input structures were extracted from the X-ray geometry of and consisted in the isolated molecule, its cluster with five water molecules, and 20 different dimers (plus water molecules) representative of all the closest neighbors found in the crystal. The effects of solid-state intermolecular hydrogen bonds and through-space exciton couplings in determining the solid-state CD spectrum of hypothemycin were evaluated and compared.
journal_name
Chiralityjournal_title
Chiralityauthors
Pescitelli Gdoi
10.1002/chir.22008subject
Has Abstractpub_date
2012-09-01 00:00:00pages
718-24issue
9eissn
0899-0042issn
1520-636Xjournal_volume
24pub_type
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