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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

Difluorodiazirine (CF2N2): A comparative quantum mechanical study of the first triplet and first singlet excited states

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Author(s):
Terrabuio, Luiz Alberto [1, 2] ; Andrade Haiduke, Roberto Luiz [1] ; Matta, Cherif F. [3, 2, 4]
Total Authors: 3
Affiliation:
[1] Univ Sao Paulo, Inst Quim Sao Carlos, Dept Quim & Fis Mol, Ave Trabalhador Sao Carlense, BR-13560970 Sao Carlos, SP - Brazil
[2] Mt St Vincent Univ, Dept Chem & Phys, Halifax, NS B3M 2J6 - Canada
[3] St Marys Univ, Halifax, NS B3H 3C3 - Canada
[4] Dalhousie Univ, Halifax, NS B3H 4J3 - Canada
Total Affiliations: 4
Document type: Journal article
Source: Chemical Physics Letters; v. 655, p. 96-102, JUL 1 2016.
Web of Science Citations: 5
Abstract

3,3'-Difluorodiazirine is a precursor of difluorocarbene radical (:CF2) which is used in organic synthesis and photo affinity labelling. This molecule possesses no dipole moment in the ground electronic state (S-0) but has a significant dipole moment (of magnitude similar to 0.97 D) in both its first (triplet, T-1) and second (singlet S-1) excited states. These equal dipole moments are shown to originate from widely differing atomic polarization and inter-atomic charge transfer terms (defined by the Quantum Theory of Atoms in Molecules (QTAIM)). The calculated vertical/adiabatic excitation energies for the T-1 and S-1 states are 2.81/2.63 and 3.99/3.78 eV, respectively. Geometries, vibrational frequencies, atomic charges and spin populations, and the localization-delocalization matrices (LDMs) (Matta, J. Comput. Chem. 35 (2014) 1165) of the excited states are compared with those of the ground state. All calculations have been conducted at the (U) QCISD/aug-cc-pVTZ level of theory. (C) 2016 Elsevier B.V. All rights reserved. (AU)

FAPESP's process: 14/23714-1 - Electronic structure relativistic calculations for evaluation of new prolapse-free basis sets
Grantee:Roberto Luiz Andrade Haiduke
Support type: Regular Research Grants
FAPESP's process: 10/18743-1 - Employment of multipoles from the quantum theory of atoms in molecules and kinetic studies in systems found in the interstellar medium
Grantee:Roberto Luiz Andrade Haiduke
Support type: Regular Research Grants