Theoretical Studies on the Isomerization Kinetics of Low-Lying Isomers of the SiCH System.

The low-lying isomers of SiCH are investigated to understand the kinetics of isomerization pathways using density functional theory. In our earlier work, we studied the various possible isomers (, , 124, 987-1002) and the chemical bonding of low-lying isomers of SiCH (, , 126, 9366-9374). Among them, four isomers, 1-ethynyl-3-silacycloprop-1-en-3-ylidene (), 3-silapent-1,4-diyn-3-ylidene (), 1-silapent-1,2,3,4-tetraen-1-ylidene (), and 1-silapent-2,4-diyn-1-ylidene () have already been identified in the laboratory.

In Silico Drug Design and Analysis of Dual Amyloid-Beta and Tau Protein-Aggregation Inhibitors for Alzheimer's Disease Treatment.

Alzheimer's disease (AD) is a progressive and irreversible neurodegenerative disorder that gradually leads to the state of dementia. The main features of AD include the deposition of amyloid-beta peptides (Aβ), forming senile plaques, and the development of neurofibrillary tangles due to the accumulation of hyperphosphorylated Tau protein (p-tau) within the brain cells. In this report, seven dual-inhibitor molecules (L) that can prevent the aggregation of both Aβ and p-tau are suggested.

Chemical Bonding Perspective on Low-Lying SiCH Isomers: Conceptual Quantum Chemical Views.

The nature of the chemical bonding in seven low-lying isomers of SiCH is analyzed through quantum chemical concepts. Out of the seven, four isomers, 1-ethynyl-3-silacycloprop-1(2)-en-3-ylidene (), diethynylsilylidene (), 1-sila-1,2,3,4-pentatetraenylidene (), and 1,3-butadiynylsilylidene (), have already been identified in the laboratory. The other three isomers, 2-methylenesilabicyclo[1.

Why Are MgCH Isomers Missing in the Interstellar Medium?

Considering the recent findings of linear doublet (Σ) MgCH isomers ( = 2, 4, and 6) in the evolved carbon star IRC+10216, various structural isomers of MgCH and MgCH are theoretically investigated here. For MgCH, 11 doublet and 8 quartet stationary points ranging from 0.0 to 71.

Theoretical Studies of SiCH Isomers Delineate Three Low-Lying Silylidenes Are Missing in the Laboratory.

Eleven isomers of SiCH lying within 50 kcal mol have been theoretically investigated using density functional theory and high-level coupled-cluster methods. Among them, four isomers, 1-ethynyl-3-silacycloprop-1(2)-en-3-ylidene (), diethynylsilylidene (), 1-sila-1,2,3,4-pentatetraenylidene (), and 1,3-butadiynylsilylidene (), have already been identified in the laboratory. The current investigation reports three low-lying (<1 eV) silylidenes [2-methylenesilabicyclo[1.