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• W2144921055 abstract "We use quantum theory of atoms in molecules (QTAIM) and the stress tensor topological approaches to explain the effects of the torsion φ of the C-C bond linking the two phenyl rings of the biphenyl molecule on a bond-by-bond basis using both a scalar and vector-based analysis. Using the total local energy density H(rb), we show the favorable conditions for the formation of the controversial H–H bonding interactions for a planar biphenyl geometry. This bond-by-bond QTAIM analysis is found to be agreement with an earlier alternative QTAIM atom-by-atom approach that indicated that the H–H bonding interaction provided a locally stabilizing effect that is overwhelmed by the destabilizing role of the C-C bond. This leads to a global destabilization of the planar biphenyl conformation compared with the twisted global minimum. In addition, the H(rb) analysis showed that only the central torsional C-C bond indicated a minimum for a torsion φ value coinciding with that of the conventional global energy minimum. The H–H bonding interactions are found to be topologically unstable for any torsion of the central C-C bond away from the planar biphenyl geometry. Conversely, we demonstrate that for 0.0° < φ < 39.95° there is a resultant increase in the topological stability of the C nuclei comprising the central torsional C-C bond. Evidence is found of the effect of the H–H bonding interactions on the torsion φ of the central C-C bond of the biphenyl molecule in the form of the QTAIM response β of the total electronic charge density ρ(rb). Using a vector-based treatment of QTAIM we confirm the presence of the sharing of chemical character between adjacent bonds. In addition, we present a QTAIM interpretation of hyperconjugation and conjugation effects, the former was quantified as larger in agreement with molecular orbital (MO) theory. The stress tensor and the QTAIM H atomic basin path set areas are independently found to be new tools relevant for the incommensurate gas to solid phase transition occurring in biphenyl for a value of the torsion reaction coordinate φ ≈ 5°. © 2015 Wiley Periodicals, Inc." @default.
• W2144921055 created "2016-06-24" @default.
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• W2144921055 date "2015-09-11" @default.
• W2144921055 modified "2023-10-06" @default.
• W2144921055 title "Biphenyl: A stress tensor and vector-based perspective explored within the quantum theory of atoms in molecules" @default.
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• W2144921055 doi "https://doi.org/10.1002/qua.25006" @default.
• W2144921055 hasPublicationYear "2015" @default.
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