Premium
High‐Level Electron Correlation of the Indirect Nuclear Spin‐Spin Coupling Constants in Some Small Diboranes and Lithium‐Doped Diboranes
Author(s) -
Santos Neto Antonio P.,
Rivelino Roberto,
Pagola Gabriel I.,
Provasi Patricio F.
Publication year - 2021
Publication title -
chemistryselect
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.437
H-Index - 34
ISSN - 2365-6549
DOI - 10.1002/slct.202100690
Subject(s) - diborane , chemistry , coupling constant , coupled cluster , basis set , spin (aerodynamics) , electronic correlation , computational chemistry , physics , molecule , density functional theory , quantum mechanics , boron , thermodynamics , organic chemistry
Abstract We have investigated the spin‐spin coupling constants (SSCC's) of diborane(4) and diborane(6), their Li‐doped counterparts, and the dimerization of diborane(6), using the second order polarization propagator approximation with coupled cluster singled and double [SOPPA(CCSD)] substitutions. We employed an adapted basis set to perform the calculations of their SSCC's. Energetically, from optimized structures at second‐order Møller‐Plesset perturbation theory, our results indicate that the stable isomers of diborane(4) may exist as independent molecular entities, separate by ∼ 20 kJ/mol, obtained in our best level of calculation. Distinct geometric configurations and energetic stability are well related to the nuclear coupling mechanism in these diborane compounds. We found that dimerization of diborane(6) is possible with different symmetries, although it does not significantly change the geometric parameters of the monomers. This is also confirmed by the SSCC's calculations with SOPPA(CCSD).