/ Home
/ SUBMISSION

/ The BJOC
/ Diamond Open Access
/ Journal Statistics
/ Editorial Board
/ Community
/ Call for papers

/ Latest Articles
/ Most accessed
/ Thematic issues
/ Volumes
/ Authors

/ Alerts

/ TWITTER
/ LINKEDIN
/ Mastodon
/ RSS FEED

Empty search

Article Type

Publication Date Range

Search Tips

This search combines search strings from the content search (i.e. "Full Text", "Author", "Title", "Abstract", or "Keywords") with "Article Type" and "Publication Date Range" using the AND operator.

Search Examples

aromatic	the word “aromatic”
aromatic aldehyde	the word “aromatic” OR “aldehyde”
+aromatic +aldehyde	both words “aromatic” AND “aldehyde”
+aromatic -aldehyde	the word “aromatic” but NOT “aldehyde”
“aromatic aldehyde”	the exact phrase “aromatic aldehyde”
benz*	words which begin with “benz”, such as “benzene” or “benzyl”
benz*yl	words that begin with “benz” and end with “yl”, such as “benzyl” or “benzoyl”
benzyl~	words that are close to the word “benzyl”, such as “benzoyl” (i.e., fuzzy search)

BROWSE
Latest Articles
Most accessed
thematic issues
volumes
authors

BROWSE

Latest Articles Most Accessed Thematic Issues Volumes Authors

Author

1 article(s) from Grczelschak-Mick, Nicole

The β-cyclodextrin/benzene complex and its hydrogen bonds – a theoretical study using molecular dynamics, quantum mechanics and COSMO-RS

Jutta Erika Helga Köhler and
Nicole Grczelschak-Mick

Beilstein J. Org. Chem. 2013, 9, 118–134, doi:10.3762/bjoc.9.15

PDF

Graphical Abstract

Figure 1: Crystal structure of heptakis(6-O-triisopropylsilyl)-β-cyclodextrin benzene pyrene solvate; [C₁₀₅H₂...

Jump to Figure 1

Figure 2: The two AM1-optimised stable conformers of BCDO23rO6l with benzene in a parallel (a and b) and vert...

Jump to Figure 2

Figure 3: (a) AM1 calculated IR spectra of BCDO23rO6l empty and (b) the BCDO23rO6l/benzene inclusion complex ...

Jump to Figure 3

Figure 4: The lowest energy empty conformer BCDO23rO6l, COSMO-RS structure optimised with BP/TZVP-DISP3 (solv...

Jump to Figure 4

Figure 5: The lowest energy complex conformer BCDO23rO6l/benzene; benzene occupies an oblique position inside...

Jump to Figure 5

Figure 6: σ-Profiles of the COSMO-RS method for the four empty β-CD models and benzene (BP/TZVP-DISP3 method)....

Jump to Figure 6

Figure 7: σ-Potentials of the COSMO-RS method for the four empty β-CD models and benzene (BP/TZVP-DISP3 metho...

Jump to Figure 7

Figure 8: a: BCDcry (MD starting structure with Compass-E_tot = 389.99 kcal mol⁻¹ and 14 hydrogen bonds with a...

Jump to Figure 8

Figure 9: a: BCDO23rO6l (MD starting structure with Compass-E_tot = 221.52 kcal mol⁻¹ and 28 hydrogen bonds wi...

Jump to Figure 9

Figure 10: a: BCDO23rO6r (MD starting structure with Compass-E_tot = 217.25 kcal mol⁻¹ and 28 hydrogen bonds wi...

Jump to Figure 10

Figure 11: Distance plots from the MD trajectories of 500 ps each (x axis) for β-CD/benzene complex at differe...

Jump to Figure 11

Figure 12: Three structures from the MD trajectory at 300 K: a: benzene left the β-CD at the O23 side; b: β-CD...

Jump to Figure 12

Figure 13: β-CD/benzene complex energy diagram (Forcite analysis – Hamiltonian) of the MD trajectory at 290 K.

Jump to Figure 13

Album

Full Research Paper

Published 18 Jan 2013

Full text

Other Beilstein-Institut Open Science Activities

/ Help / Support & Contact / Alerts / Privacy Policy / Terms & Conditions / Impressum