Deciphering the mechanism of γ-cyclodextrin’s hydrophobic cavity hydration: an integrated experimental and theoretical study

• Stiliyana Pereva,
• Stefan Dobrev,
• Tsveta Sarafska,
• Valya Nikolova,
• Silvia Angelova,
• Tony Spassov and
• Todor Dudev

Beilstein J. Org. Chem. 2024, 20, 2635–2643, doi:10.3762/bjoc.20.221

• calculations were carried out at both levels of theory. All the calculations in the gas phase and in water environment were carried out with the Gaussian 09 suite of programs [30]. Basis set superposition error (BSSE) was computed using the counterpoise procedure of Boys and Bernardi [31] implemented in the

Tuning the solid-state emission of liquid crystalline nitro-cyanostilbene by halogen bonding

• Subrata Nath,
• Alexander Kappelt,
• Matthias Spengler,
• Bibhisan Roy,
• Jens Voskuhl and
• Michael Giese

Beilstein J. Org. Chem. 2021, 17, 124–131, doi:10.3762/bjoc.17.13

• energies were calculated using the latest theoretical counterpoise correction on the mp2/LanL2DZ with the basis set super position error (BSSE). The computed interaction energies for the assemblies (Figure 4, Table S1 in Supporting Information File 1) decrease in the order F4St > F4Az > F3Az > F2Az > F2’Az

Water inside β-cyclodextrin cavity: amount, stability and mechanism of binding

• Stiliyana Pereva,
• Valya Nikolova,
• Silvia Angelova,
• Tony Spassov and
• Todor Dudev

Beilstein J. Org. Chem. 2019, 15, 1592–1600, doi:10.3762/bjoc.15.163

• complex formation, ∆Hε, in condensed medium (water, Equation 2): Basis set superposition errors (BSSE) were considered by following the counterpoise approach of Boys and Bernardi as implemented in Gaussian 09 package. The PyMOL software was used for creating the molecular graphics images [24]. M062X/6-31G

Host–guest interactions between p-sulfonatocalix[4]arene and p-sulfonatothiacalix[4]arene and group IA, IIA and f-block metal cations: a DFT/SMD study

• Valya K. Nikolova,
• Cristina V. Kirkova,
• Silvia E. Angelova and
• Todor M. Dudev

Beilstein J. Org. Chem. 2019, 15, 1321–1330, doi:10.3762/bjoc.15.131

• between the products and reactants of electronic energies, ΔEel, thermal energies, incorporating zero-point energy, ΔEth, and entropies, ΔS, in the gas phase (ε = 1) were used to evaluate the Gibbs energy of the complex formation, ΔG1, at T = 298.15 K according to the equation: The counterpoise procedure

Adhesion, forces and the stability of interfaces

• Robin Guttmann,
• Johannes Hoja,
• Christoph Lechner,
• Reinhard J. Maurer and
• Alexander F. Sax

Beilstein J. Org. Chem. 2019, 15, 106–129, doi:10.3762/bjoc.15.12

The influence of the cationic carbenes on the initiation kinetics of ruthenium-based metathesis catalysts; a DFT study

• Magdalena Jawiczuk,
• Angelika Janaszkiewicz and
• Bartosz Trzaskowski

Beilstein J. Org. Chem. 2018, 14, 2872–2880, doi:10.3762/bjoc.14.266

• -point LACV3P++** calculations), solvation energy, zero-point energy correction, thermal correction to enthalpy, and the negative product of temperature and entropy (at 298 K). All final estimates of Gibbs free energies include the counterpoise correction [69]. To further validate our results we used the

Correlation effects and many-body interactions in water clusters

• Andreas Heßelmann

Beilstein J. Org. Chem. 2018, 14, 979–991, doi:10.3762/bjoc.14.83

• electrons have been kept frozen in these calculations. The counterpoise correction of Boys and Bernadi [67] has been employed in all sub-cluster calculations to reduce the basis set superposition error. All calculations have been performed using a developers version of the Molpro quantum chemistry package

Conformational equilibrium in supramolecular chemistry: Dibutyltriuret case

• Karina Mroczyńska,
• Małgorzata Kaczorowska,
• Erkki Kolehmainen,
• Ireneusz Grubecki,
• Marek Pietrzak and
• Borys Ośmiałowski

Beilstein J. Org. Chem. 2015, 11, 2105–2116, doi:10.3762/bjoc.11.227

• states (rotamerism in 1 and as a complex). In all computations the ZPE (zero-point energy) correction was taken into account. The energy of intermolecular interaction (Eint) was corrected by using BSSE (basis set superposition error) calculations with the counterpoise method [69][70] as implemented in

Substitution effect and effect of axle’s flexibility at (pseudo-)rotaxanes

• Friedrich Malberg,
• Jan Gerit Brandenburg,
• Werner Reckien,
• Oldamur Hollóczki,
• Stefan Grimme and
• Barbara Kirchner

Beilstein J. Org. Chem. 2014, 10, 1299–1307, doi:10.3762/bjoc.10.131

• , from the total complex energy Etot [37][38]. Interaction energies were counterpoise-corrected by the procedure introduced by Boys and Bernardi. The basis set superposition error (BSSE) does not exceed 3 kcal/mol (about 5% of ΔEint) for any of the complexes calculated. In order to confirm the nature of

Inversion symmetry and local vs. dispersive interactions in the nucleation of hydrogen bonded cyclic n-mer and tape of imidazolecarboxamidines

• Sihui Long,
• Venkatraj Muthusamy,
• Peter G. Willis,
• Sean Parkin and
• Arthur Cammers

Beilstein J. Org. Chem. 2008, 4, No. 23, doi:10.3762/bjoc.4.23

• related to the coordinates involving one dihedral angle and hydrogen bonding. The results establish a connection between solution and solid phase conformation. Keywords: counterpoise; crystal engineering; packing motif; solution conformation; Wallach's rule; Introduction Bonding in organic compounds and

• consequential. Step 5: Basis set superposition error (BSSE) biases the calculation of the hydrogen bond energies [33][34]; therefore, counterpoise correction was applied. The per-molecule, mostly-strong-local-energetic contributions to the stabilities of the n-mers were accessible by simply dividing the

• chart for the calculation of the energies of the n-mers minus the effects of packing and substituent interactions. See text. Icons correspond to those in Figure 8. Crosses indicate structures with aromatic groups. The calculated (rhf/6-311+g(d,p)) energy (kcal/mol) with counterpoise BSSE correction of