6533b7dcfe1ef96bd127296b
RESEARCH PRODUCT
Hydrogen bonding interaction of N5H with water: A first principle calculations
Venkatesan SubramanianRavinder PawarRavinder Pawarsubject
010304 chemical physicsChemistryHydrogen bond010402 general chemistryCondensed Matter PhysicsDecomposition analysis01 natural sciencesBiochemistry0104 chemical sciencesGas phaseIonChemical physics0103 physical sciencesFirst principleMolecule[CHIM]Chemical SciencesPhysical and Theoretical Chemistrydescription
Abstract The cyclopentazol (N5H) and its anion counterpart (N5–) have been studied extensively over the years and detected in the gas phase as well as in solution recently. In the present investigation, an attempt has been made to understand the interaction with water molecule using first principle calculations. Nature of interactions have been studied using both energy decomposition analysis and atoms in molecule (AIM) theory calculations. Further, the strength of non-covalent interactions were analysed using IGMplots.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2019-10-01 |