From Anti-Van't Hoff Le Bel Molecules of C₆NH to Astronomically Relevant and Experimentally Known and Unknown Carbenes.

ABSTRACT: Here, four stationary points with a planar tetracoordinate carbon (ptC) atom that are considered as anti-van't Hoff Le Bel molecules have been computationally identified for the first time within C₆NH elemental composition. In total, 99 stationary points of C₆NH ranging from 0.00 to 186.95 kcal mol^-1 are theoretically identified using density functional theory at the B3LYP-D3BJ/cc-pVTZ level of theory. Low-lying isomers and ptC isomers that are local minima are further investigated with coupled-cluster calculations at the CCSD(T)/cc-pVTZ level of theory. These include the linear triplet isomer, HC₆N, 1-cyanopenta-1,2-dien-4-yn-1,3-diyl (1) and the ring-chain carbene, 2-(2-cyanoeth-1-ynyl)cycloprop-2-en-1-ylidene (2). Both 1 and 2 are polar with d

SUBMITTER: Shajan S 

PROVIDER: S-EPMC12530877 | biostudies-literature | 2025 Oct

REPOSITORIES: biostudies-literature