Theoretical investigation of the (hyper)polarizabilities of pyrrole homologues C4H4XH (X = N, P, As, Sb, Bi). A coupled-cluster and density functional theory study

The Journal of Physical Chemistry. a
Andrea AlparoneM G Papadopoulos

Abstract

Geometries, inversion barriers, static and dynamic electronic and vibrational dipole polarizability (alpha), and first (beta) and second (gamma) hyperpolarizability of the pyrrole homologues C(4)H(4)XH (X = N, P, As, Sb, Bi) have been calculated by Hartree-Fock, Møller-Plesset second-order perturbation theory, coupled-cluster theory accounting for singles, doubles, and noniterative triple excitations methods, as well as density functional theory using B3LYP and PBE1PBE functionals and Sadlej's Pol and 6-311G basis sets. Relativistic effects on the heavier homologues stibole and bismole have been taken into account within effective core potential approximation. The results show that the electronic (hyper)polarizabilities monotonically increase with the atomic number of the heteroatom, consistent with the decrease in the molecular hardness. Ring planarization reduces the carbon-carbon bond length alternation of the cis-butadienic unit, enhancing the electronic polarizability values (alpha(e)) by 4-12% and the (hyper)polarizability values (and gamma(e)) by 30-90%. Pure vibrational and zero-point vibrational average contributions to the (hyper)polarizabilities have been determined within the clamped nucleus approach. In the static ...Continue Reading

References

Aug 2, 2003·Journal of the American Chemical Society·Claire FaveRégis Réau
May 13, 2004·Journal of the American Chemical Society·Aggelos AvramopoulosManthos G Papadopoulos
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Jul 21, 2006·The Journal of Physical Chemistry. B·M G PapadopoulosL Amirouche

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Citations

Jun 2, 2012·Inorganic Chemistry·Pavlo V SolntsevVictor N Nemykin
Sep 4, 2007·The Journal of Chemical Physics·Josep M LuisBernard Kirtman
Apr 26, 2011·The Journal of Chemical Physics·Alberto ZoccanteOve Christiansen
Oct 28, 2011·The Journal of Chemical Physics·Mikkel Bo Hansen, Ove Christiansen
Apr 27, 2011·Angewandte Chemie·Mathias LehmannAlexander Villinger
Apr 16, 2016·Dalton Transactions : an International Journal of Inorganic Chemistry·Makoto IshidoshiroKensuke Naka
Oct 17, 2013·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Andrea Alparone
Dec 24, 2013·Dalton Transactions : an International Journal of Inorganic Chemistry·Bruce F Milne
Jun 22, 2016·Dalton Transactions : an International Journal of Inorganic Chemistry·Takuji KatoKensuke Naka
May 3, 2018·Chemistry : a European Journal·Hiroaki ImotoKensuke Naka
Sep 11, 2018·Chemistry : a European Journal·Hiroaki Imoto, Kensuke Naka
Dec 4, 2008·Dalton Transactions : an International Journal of Inorganic Chemistry·Jeanne Crassous, Régis Réau
Jan 10, 2013·Dalton Transactions : an International Journal of Inorganic Chemistry·Bruce F MilneCláudia Cardoso
Nov 10, 2006·Chemical Reviews·Thomas Baumgartner, Régis Réau

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