Sep 2026
Complexation mechanism in LiH-ammonia borane complexes: insights from chemical shielding and vibrational analysis.
The influence of LiH on nNH3BH3 (n = 1, 2) complexes is investigated using quantum chemical analysis, employing various density functional theory (DFT), along with MP2 calculations, complemented by DLPNO-CCSD(T) benchmark calculations, to describe their potential energy surfaces and intermolecular interactions. This pr...
Krishna, L. K. Saini, Mukesh Pandey
· Physical Chemistry, Chemical... · 0 citations