Ground state structures and excited state dynamics of pyrrole-water complexes: ab initio excited state molecular dynamics simulations

The Journal of Chemical Physics
Anupriya KumarKwang S Kim

Abstract

Structures of the ground state pyrrole-(H2O)n clusters are investigated using ab initio calculations. The charge-transfer driven femtosecond scale dynamics are studied with excited state ab initio molecular dynamics simulations employing the complete-active-space self-consistent-field method for pyrrole-(H2O)n clusters. Upon the excitation of these clusters, the charge density is located over the farthest water molecule which is repelled by the depleted pi-electron cloud of pyrrole ring, resulting in a highly polarized complex. For pyrrole-(H2O), the charge transfer is maximized (up to 0.34 a.u.) around approximately 100 fs and then oscillates. For pyrrole-(H2O)2, the initial charge transfer occurs through the space between the pyrrole and the pi H-bonded water molecule and then the charge transfer takes place from this water molecule to the sigma H-bonded water molecule. The total charge transfer from the pyrrole to the water molecules is maximized (up to 0.53 a.u.) around approximately 100 fs.

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Citations

Aug 18, 2012·The Journal of Chemical Physics·Raúl MonteroAsier Longarte
Jul 9, 2016·The Journal of Physical Chemistry Letters·Raúl MonteroAsier Longarte
Jul 17, 2009·The Journal of Chemical Physics·Bernhard SellnerHans Lischka
Sep 25, 2015·Physical Chemistry Chemical Physics : PCCP·Seong Kyu KimKwang S Kim
Apr 26, 2012·Physical Chemistry Chemical Physics : PCCP·Jeffrey R Reimers, Zheng-Li Cai
May 27, 2011·Physical Chemistry Chemical Physics : PCCP·Petr Slavíček, Michal Fárník
Jul 4, 2009·The Journal of Physical Chemistry. a·Viktoriya PoteryaUdo Buck

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