An article Nature of intramolecular O-H interactions as elucidated by QTAIM dual functional analysis with QC calculations WOS:000470161800048 published article about BENZENE PI-SYSTEM; CENTER-DOT-PI; HYDROGEN-BONDS; COMPLIANCE CONSTANTS; INTERNAL VIBRATIONS; DYNAMIC-BEHAVIOR; FORCE-CONSTANTS; STATIC BEHAVIOR; ATOMS; WEAK in [Hayashi, Satoko; Nishide, Taro; Nakanishi, Waro] Wakayama Univ, Fac Syst Engn, 930 Sakaedani, Wakayama 6408510, Japan in 2019.0, Cited 44.0. Formula: C7H8O. The Name is Benzyl Alcohol. Through research, I have a further understanding and discovery of 100-51-6
The intrinsic dynamic and static nature of intramolecular OH-*- interactions is elucidated using a QTAIM dual functional analysis (QTAIM-DFA) after clarifying the structural features. Asterisks (*) are employed to emphasize the presence of bond critical points (BCPs) on the bond paths (BPs), which correspond to the interactions in question. Data from the fully optimized structures correspond to the static nature of the interactions. In our treatment, data from the perturbed structures, which are based around the fully optimized structure, are employed for the analysis in addition to those from the fully optimized structure, which represent the dynamic nature of the interaction. Seven intramolecular OH-*-C() interactions were detected in six-membered rings, with six BPs and BCPs for each, among the 72 conformers of the species examined here (1-15). The interactions are predicted to have a vdW or t-HBnc (typical hydrogen bonds with no covalency) nature, which appeared in the pure closed shell region. They appear to be stronger than the corresponding intermolecular interactions. Nine BPs with BCPs were also detected for the intramolecular O-*-X interactions (X = C() and H(), joined to C()) in the 5-7-membered rings. The E(2) values of the interactions, as obtained by NBO, are discussed in relation to the stabilities of the conformers and the BPs with BCPs.
Formula: C7H8O. Bye, fridends, I hope you can learn more about C7H8O, If you have any questions, you can browse other blog as well. See you lster.
Reference:
Indole alkaloid derivatives as building blocks of natural products from Bacillus thuringiensis and Bacillus velezensis and their antibacterial and antifungal activity study,
,Preparation of Indole Containing Building Blocks for the Regiospecific Construction of Indole Appended Pyrazoles and Pyrroles