Ab Initio Studies of the Dipole Moments and Polarizabilities of p-nitroaniline and Related Molecules in their Ground and Excited States.

Authors: Hinchliffe, Alan¹; Efhil, Mohamed¹; Soscún, Humberto J.²

Source: Computing Letters, Volume 3, Numbers 2-4, 2007 , pp. 243-249(7)

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Abstract:

We report Ab Initio energies, dipole moments and mean dipole polarizabilities <α> for the ground and five lowest electronic excited singlet states of nitromethane, methylamine, nitromethylamine, nitrobenzene, aniline and p-nitroaniline, together with ground state data for methane and benzene. Ground state properties were calculated using the HF/6-311++G(2d,1p) model whilst excited states were modelled using CIS and CIS(D). Our ground state results are consistent with available experimental data and other advanced literature calculations. The XCH₂Y calculations give group <α> contributions of 13.6 atomic units (au) for NO₂ and 7.7 au for NH₂. The XC₆H₄Y <α>'s suggest 14.4 and 10.8 au, but there is no evidence of a contribution from the push-pull mechanism. The excited state dipole moments and <α>'s are consistent with the sparse experimental data, and we predict immensely enhanced values for these properties in many of the excited states.

Keywords: AB INITIO; EXCITED STATE; NITROMETHANE; METHYLAMINE; NITROMETHYLAMINE; NITROBENZENE; ANILINE P-NITROANILINE; ELECTRIC DIPOLE; DIPOLE POLARIZABILITY; ADDITIVITY; HF; CIS; CIS(D)

Document Type: Research article

Affiliations: 1: School of Chemistry, The University of Manchester, Oxford Road, Manchester, M13 9PL, United Kingdom 2: Centro Nacional de Tecnología Química CNTQ, Ministerio del Poder Popular para Ciencia y Tecnología MPPCT., Avenida Universidad, Esquina El Chorro, Torre MCT, Piso 18., Ap. 1010, Caracas, Venezuela

Publication date: 2007-11-01