By Hua Guo, Daiqian Xie, Weitao Yang
In this Festschrift devoted to the eighty fifth birthday of Professor Guosen Yan, chosen researchers in theoretical chemistry current examine highlights on significant advancements within the box. initially released within the magazine Theoretical Chemistry money owed, those amazing contributions are actually on hand in a hardcover print structure, in addition to a different digital variation. This quantity presents priceless content material for all researchers in theoretical chemistry, and should particularly profit these learn teams and libraries with restricted entry to the journal.
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Additional info for Guosen Yan: A Festschrift from Theoretical Chemistry Accounts
For the A is colored in black, and d B is colored in binding of R-ketoprofen, dcm cm A is colored in red, and d B green. 8 Occupancy is in unit of percentage of the investigated time period (20 ns) during which speciﬁc hydrogen bonds are formed. 0 Å, and the internal angle of acceptor···H-donor is larger than 120° and guest molecules. The biggest occupancy rate is just about 20 %. This supports from another angle that the hydrophobic interaction is possible the dominant factor in the stabilization of the inclusion complex.
30 Reprinted from the journal Theor Chem Acc (2014) 133:1556 Page 3 of 12 1556 Scheme 2 Schematic representations of two different inclusion directions of ketoprofen threading through the cavity of β-CD. The origin is set at the center of mass of seven glycosidic oxygen atoms of β-CD. The narrower edge is usually called as primary rim, while the wider edge as secondary rim 2 Computational details The partial atomic charges were then calculated using the restrained electrostatic potential (RESP) protocol after structure optimization and electrostatic potential calculations using B3LYP/6-31G* method.
This difference is due to different calculational procedures for determination of εfDFA [J − δ]: at δ < 1, the KS equations are solved self-consistently in the space of J occupied orbitals, while at δ = 1—in the space of (J − 1) occupied orbitals. The lowest virtual orbital energy is to be taken as εfDFA [J − 1]. The results of the local linearity condition testing, Eq. (13), are shown in Fig. 3. The shapes of plots are similar to those in Fig. 1, but the maximum discrepancies are about 50 times larger.