| Full text | |
| Author(s): |
Total Authors: 2
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| Affiliation: | [1] Univ Sao Paulo, Dept Quim & Fis Mol, Inst Quim Sao Carlos, Sao Carlos, SP - Brazil
Total Affiliations: 1
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| Document type: | Journal article |
| Source: | Polyhedron; v. 89, p. 160-167, MAR 29 2015. |
| Web of Science Citations: | 8 |
| Abstract | |
Quantum chemical analysis was performed on the AsCO, AsSiO, and AsGeO isomers with the objective of describing several electronic properties of these radicals: (i) the nature of their global minimum in the ground state; (ii) analysis of the bond nature using the natural bond orbital and Quantum Theory of Atoms in Molecules (QTAIM) methodologies; (iii) their atomic charge distributions; (iv) the energy gaps among the species and their isomerization pathways; and (v) their heats of formation at OK and 298 K. The main question emphasized in this study is whether the global minimum of the AsCO, AsSiO, and AsGeO radicals in their ground state corresponds to a linear or cyclic geometry. An inspection of the energy profiles shows that for the AsCO radical, the global minimum in the ground state is a linear isomer. In contrast, the AsSiO and AsGeO isomers exhibit a cyclic arrangement at the global minimum. Moreover, we additionally investigated whether the cyclic species have a cyclic or T-shaped structure. This was answered through an analysis using the QTAIM and natural bond orbital methods, which confirmed their cyclic nature. The QTAIM analysis predicted a ring critical point in the cyclic structures, which is characteristic of a cyclic geometry rather than a T-shaped one. (C) 2015 Elsevier Ltd. All rights reserved. (AU) | |
| FAPESP's process: | 12/19175-2 - Characterization of metal complexes with medicinal applications: a spectroscopy and a quantum chemical investigation |
| Grantee: | Rommel Bezerra Viana |
| Support Opportunities: | Scholarships in Brazil - Post-Doctoral |