Quantum-assisted fragment-based automated structure generator (QFASG) for small molecule design: an study.

The significance of automated drug design using virtual generative models has steadily grown in recent years. While deep learning-driven solutions have received growing attention, only a few modern AI-assisted generative chemistry platforms have demonstrated the ability to produce valuable structures. At the same time, virtual fragment-based drug design, which was previously less popular due to the high computational costs, has become more attractive with the development of new chemoinformatic techniques and powerful computing technologies.

Facile Separation, Spectroscopic Identification, and Electrochemical Properties of Higher Trifluoromethylated Derivatives of [70]Fullerene.

We survey the structure and electronic properties of the family of higher trifluoromethylated C (CF ) molecules with n=14, 16, 18, and 20. Twenty-two available compounds, of which thirteen are newly obtained and characterized, demonstrate the broad diversity of π-system topologies, which enabled us to study the interplay between the CF addition pattern and the electronic properties. UV/Vis spectroscopic and cyclic voltammetric studies demonstrate the importance of the exact addition pattern rather than the plain number of addends.

Experimental and Theoretical Approach to Variable Chlorination-Promoted Skeletal Transformations in Fullerenes: The Case of C.

The first example of three alternative chlorination-promoted skeletal transformation pathways in the same fullerene cage is presented. Isolated-pentagon-rule (IPR) C(19) undergoes both Stone-Wales rotations to give non-IPR CCl and C losses to form nonclassical C and non-IPR C. X-ray structural characterization of the transformation products and a theoretical study of their formation pathways are reported.

Cage shrinkage of fullerene via a C2 loss: from IPR C90(28)Cl24 to nonclassical, heptagon-containing C88Cl22/24.

A new case of chlorination-promoted fullerene cage shrinkage is reported. Chlorination of C90 (isolated pentagon rule isomer no. 28) with VCl4 afforded C88Cl22 with a nonclassic carbon cage (NCC) containing 1 heptagon and 13 pentagons including 2 fused pairs flanking the heptagon.

Skeletal transformation of isolated pentagon rule (IPR) fullerene C82 into non-IPR C82Cl28 with notably low activation barriers.

A novel case of chlorination-promoted skeletal transformation in higher fullerenes is reported. Chlorination of C(82) [isolated pentagon rule (IPR) isomer no. 3] with SbCl(5) results in two consecutive Stone-Wales rearrangements into non-IPR C(82)Cl(28) with one pair of fused pentagons.

C76 fullerene chlorides and cage transformations. Structural and theoretical study.

Chlorination of the D(2)-C(76) fullerene under various conditions is studied in detail. It is found that, in addition to the previously known C(76)Cl(18) and C(76)Cl(34), a number of intermediate chlorides are formed, with all molecules falling into two structural types. The first type is observed in the C(76)Cl(18)-C(76)Cl(28) range, whereas further chlorination provides the C(76)Cl(30)-C(76)Cl(34) compounds of the second type exhibiting a major change in the addition motif.