Matrix Isolation ESR and Theoretical Study of ZnN
Thomas
S. Hearne
Sally A. Yates
Duncan A. Wild
Allan J. McKinley
10.1021/acs.jpca.9b00601.s001
https://acs.figshare.com/articles/journal_contribution/Matrix_Isolation_ESR_and_Theoretical_Study_of_ZnN/8008985
The Zn<sup>14</sup>N, <sup>67</sup>Zn<sup>14</sup>N, Zn<sup>15</sup>N, and <sup>67</sup>Zn<sup>15</sup>N radicals have been formed by
the reaction of a plume of zinc metal produced with laser ablation
and either ammonia vapor or nitrogen atoms isolated in an inert neon
matrix at 4.3 K. The ground electronic state of ZnN was determined
to be <sup>4</sup>∑<sup>–</sup> using electron spin
resonance spectroscopy. The following magnetic parameters were determined
experimentally for ZnN: <i>g</i><sub>⊥</sub> = 1.9998(3), <i>g</i><sub>∥</sub> = 2.0018(3), |<i>D</i>| =
7268(8) MHz, <i>A</i><sub>⊥</sub>(<sup>14</sup>N)
= −17.9(20) MHz, <i>A</i><sub>∥</sub>(<sup>14</sup>N) = 1.5(20) MHz, <i>A</i><sub>⊥</sub>(<sup>15</sup>N) = 25.1(20) MHz, <i>A</i><sub>∥</sub>(<sup>15</sup>N)= −2.0(20) MHz, <i>A</i><sub>⊥</sub>(<sup>67</sup>Zn) = 156(3) MHz, and <i>A</i><sub>∥</sub>(<sup>67</sup>Zn) = 168(12) MHz. The low-lying electronic states
of ZnN were also investigated using the complete active space self-consistent
field technique. By plotting the potential energy surface, theoretical
parameters for the ground state with a configuration of 8σ<sup>2</sup>9σ<sup>2</sup>10σ<sup>1</sup>4π<sup>2</sup> were determined, including <i>r</i><sub>e</sub> = 2.079
Å and <i>D</i><sub>e</sub> = 1.0 kcal/mol.
2019-04-01 00:00:00
matrix Isolation ESR
67 Zn 15 N radicals
ZnN
MHz
14 N
Zn 14 N
67 Zn
8σ 2 9σ 2 10σ 1 4π 2
Zn 15 N
67 Zn 14 N