Related Experiment Video
Updated: May 21, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Global Potential Energy Surface Investigation of Cyanoformaldehyde and Its Conformational Dynamics, Decomposition
Dapeng Zhang1, Naoki Kishimoto1
1Department of Chemistry, Graduate School of Science, Tohoku University, 6-3, Aoba, Aramaki, Aoba-ku, Sendai 980-8578, Japan.
Abstract:
Cyanoformaldehyde [HC(O)CN], a detected interstellar molecule, exhibits potential isomeric transformations that remain incompletely understood. Understanding its conformational flexibility is crucial for predicting its reactivity in interstellar conditions. This study presents a comprehensive investigation of the complete HC(O)CN potential energy surface (PES) using the anharmonic downward distortion following (ADDF) algorithm, enabling exhaustive mapping of EQs, TSs, DCs, and connecting pathways. At the B3LYP-D3(BJ)/def2-TZVP level of theory, our analysis reveals 48 EQs, 152 TSs, and 49 DCs. We identify 80 unique isomerization pathways mediated by TS structures (EQx-TSn-EQy), complemented by 34 TS-mediated (EQa-TSb-DC) and 40 direct (EQm-DCn) DCs. The multicomponent artificial force induced reaction (MC-AFIR) method is employed to generate stochastic conformational ensembles comprising the most stable isomers in investigations and a single water molecule, enabling systematic analysis of product formation propensities. These findings provide a comprehensive database of conformational relationships, thermodynamic behaviors, and water-involved reactions for HC(O)CN isomers. Our analysis establishes a reference framework for predicting isomer stability, interconversion pathways, and reactivity under various conditions.
More Related Videos
10:52Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
09:43Interfacial Molecular-level Structures of Polymers and Biomacromolecules Revealed via Sum Frequency Generation Vibrational Spectroscopy
Published on: August 13, 2019
Related Concept Videos
Conformations of Cyclohexane
The chair form is the most stable and derives its name from its resemblance to the “easy chair.” In the chair conformation, two carbon atoms are arranged out-of-plane — one above and one below, minimizing the torsional strain. In the chair form, the bond angle is very close to the ideal...
Stability of Substituted Cyclohexanes
The two chair conformations of cyclohexanes undergo rapid interconversion at room temperature. Both forms have identical energies and stabilities, each comprising equal amounts of the equilibrium mixture. Replacing a hydrogen atom with a functional group makes the two conformations energetically non-equivalent.
For example, in...
¹H NMR of Conformationally Flexible Molecules: Temporal Resolution
Aldehydes and Ketones with HCN: Cyanohydrin Formation Overview
Aldehydes and Ketones with Water: Hydrate Formation
The formation of hydrates is a reversible reaction. Hydrate formation is influenced by steric and electronic factors accompanying the alkyl substituents on the carbonyl group: The rate of hydrate formation increases with a decrease in the number of alkyl groups attached to the carbonyl carbon. Hence,...
Conformations of Butane