Bonding, Thermodynamics, and Spectroscopy of the Metal Borides UB 0/+/- and WB 0/+/ .

التفاصيل البيبلوغرافية
العنوان:	Bonding, Thermodynamics, and Spectroscopy of the Metal Borides UB ^0/+/- and WB ^0/+/ .
المؤلفون:	de Melo GF; Department of Chemistry and Biochemistry, University of Alabama, Tuscaloosa, Alabama 35401, United States., Dixon DA; Department of Chemistry and Biochemistry, University of Alabama, Tuscaloosa, Alabama 35401, United States.
المصدر:	The journal of physical chemistry. A [J Phys Chem A] 2023 Feb 23; Vol. 127 (7), pp. 1588-1597. Date of Electronic Publication: 2023 Feb 08.
نوع المنشور:	Journal Article
اللغة:	English
بيانات الدورية:	Publisher: American Chemical Society Country of Publication: United States NLM ID: 9890903 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1520-5215 (Electronic) Linking ISSN: 10895639 NLM ISO Abbreviation: J Phys Chem A Subsets: PubMed not MEDLINE; MEDLINE
أسماء مطبوعة:	Original Publication: Washington, D.C. : American Chemical Society, c1997-
مستخلص:	The bonding and spectroscopy of the UB ^0/+/- and WB ^0/+/- molecules were examined by performing high-level electronic structure calculation on their low-lying electronic states. The calculations were performed at the SO-CASPT2 level to obtain the low-lying excited states and at the FPD level to calculate the adiabatic electronic affinities (AEA), ionization energies (IE), and bond dissociation energies (BDE). Compared to UC and UN, UB has a much denser manifold of states below 1.7 eV. The ground state of UB is predicted to be ⁸ I 5/2 , and that of WB is ⁶ Π 7/2 . The calculated IEs of UB and WB are 6.241 and 7.314 eV, respectively, and the corresponding AEAs are 1.160 and 1.422 eV. The BDE of UB is predicted to be 223.1 kJ/mol, which is considerably lower than those predicted for UC and UN and ∼35 kJ/mol lower than the BDE of WB. NBO calculations show that the U and B are connected by two 1-electron π bonds and one 1-electron σ bond with substantial ionic character and a bond order of 1.5. There are three unpaired electrons in the 5f on U. WB has less ionic character than UB with a doubly occupied π bond and a singly occupied σ bond for a bond order of ∼1.5. The results show that the U in UB behaves more like an actinide and the W in WB more like a transition metal.
تواريخ الأحداث:	Date Created: 20230208 Date Completed: 20230223 Latest Revision: 20230223
رمز التحديث:	20231215
DOI:	10.1021/acs.jpca.2c08556
PMID:	36753327
قاعدة البيانات:	MEDLINE

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