Non-covalent interactions with inverted carbon: a carbo-hydrogen bond or a new type of hydrogen bond?

• DOI: 10.1039/d0cp00330a
• Publication Date: 2020-03-27T13:42:56Z
• Authors: Juhi Dutta; Dipak Kumar Sahoo; Subhrakant Jena; Kiran Devi Tulsiyan; Himansu S. Biswal
• Keywords: Triple bond; Sextuple bond; Low-barrier hydrogen bond; Single bond; Carbon fibers; Carbon–hydrogen bond activation

In contrast to the conventional and non-conventional non-covalent interactions (NCIs) such as hydrogen bond carbon bond, a bidirectional NCI without π- and/or lone pair(s) of electrons has never been reckoned until present report, which confirms that this type can be possible with involvement mostly σ-electrons. This newly discovered coined carbo-hydrogen (CH-bond) based on its resemblances both (C-bond) (H-bond) or Ci:::H interaction. A detailed crystal structure analysis 5-cyano-1,3-dehydroadamantane, contains inverted atoms (Ci) Ci-Ci σ-bond, gave us opportunity unveil very first existence With aid several quantum chemical calculations, we came conclusion molecules carrying σ-bonds are capable forming CH-bonds main group hydrides through σCi-Ci → σ*X-H σX-H σ*Ci-Ci orbital interactions. The interaction energy much -31.27 kJ mol-1, is comparable water dimer it also one prominent attractive forces hold together in structure, responsible for enzymatic activity cytochrome P411-E10 formation organic framework (NCOF) trigonal tetragonal CH-bond connectors.