Sequential bond energies and structures of the Cr+·(N2)𝑛, n =1−4

Journal of Chemical Sciences

Jamal N Dawoud1¹ 

[1] Department of Chemistry, Faculty of Science, Hashemite University, Zarqa 13115, P.O. Box 150459, Jordan.$$

关键词: Density functional theory;    nitrogen;    chromium ion;    bond dissociation energy;    𝜋 back donation.;   

DOI  :  

来源: Indian Academy of Sciences

【 摘 要 】

DFT calculations, with an effective core potential for the chromium ion and large polarized basis set functions have been used to calculate the sequential bond dissociation energies of the Cr+·(N2)𝑛 (n = 1—4) complexes. A linear configuration was obtained for the Cr+·N2 and Cr+·(N2)2 complexes with sequential bond dissociation energies of 14.6 and 16.4 kcal mol-1, respectively. For the Cr+·(N2)3 and Cr+·(N2)4 complexes, distorted trigonal pyramidal and tetrahedral geometries were optimized with sequential bond dissociation energies of 6.5 and 5.5 kcal mol-1, respectively. 𝜋- back-donation in side-on approach of the Cr+·N2 leads to the formation of a tilted structure with the Cr+ ion in central position. The di-ligated complex exhibits the strongest bond dissociation energy among these four Cr+·(N2)𝑛 (n = 1—4) complexes since it has the largest Cr+—N bond order.

【 授权许可】

Unknown