Solid-state circular dichroism and hydrogen bonding, part 2: the case of hypothemycin re-investigated.

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

Chirality

journal_title

Chirality

authors

Pescitelli G

doi

10.1002/chir.22008

subject

Has Abstract

pub_date

2012-09-01 00:00:00

pages

718-24

issue

9

eissn

0899-0042

issn

1520-636X

journal_volume

24

pub_type

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