Predicting bond dissociation energies of cyclic hypervalent halogen reagents using DFT calculations and graph attention network model
Y Shao, Z Ren, Z Han, L Chen, Y Li… - Beilstein Journal of …, 2024 - beilstein-journals.org
Although hypervalent iodine (III) reagents have become staples in organic chemistry, the
exploration of their isoelectronic counterparts, namely hypervalent bromine (III) and chlorine …
exploration of their isoelectronic counterparts, namely hypervalent bromine (III) and chlorine …
Unraveling the Isotropic Hyperfine Coupling Constants of Nitroxide Radicals via Molecular Electrostatic Potential Analysis
H Thamleena, J Mathew, PK Sajith - The Journal of Physical …, 2024 - ACS Publications
Nitroxide radicals have wide and promising applications as organic magnetic materials.
Modulating the isotropic hyperfine coupling constants (HFCCs) of these radicals through …
Modulating the isotropic hyperfine coupling constants (HFCCs) of these radicals through …
Hydrogen bond strengths in microhydrated clusters of HNO and HONO: energetic insights via a molecular tailoring approach
The strengths of various types of individual hydrogen bonds (HBs) present in microhydrated
clusters of HNO and HONO, ie, HNO (H2O) n and HONO (H2O) n (n= 1–4), were examined …
clusters of HNO and HONO, ie, HNO (H2O) n and HONO (H2O) n (n= 1–4), were examined …