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Journal of Chemistry
Volume 2013, Article ID 682514, 12 pages
http://dx.doi.org/10.1155/2013/682514
Research Article

On the Relevance of Considering the Intermolecular Interactions on the Prediction of the Vibrational Spectra of Isopropylamine

1Química-Física Molecular, Departamento de Química, FCTUC, Universidade de Coimbra, 3004-535 Coimbra, Portugal
2Departamento de Química, CICECO, Universidade de Aveiro, 3810-193 Aveiro, Portugal

Received 2 May 2013; Revised 19 August 2013; Accepted 18 September 2013

Academic Editor: Anton Kokalj

Copyright © 2013 Ana M. Amado et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Supplementary Material

Figure S1: Variation of the CP-corrected ΔEolig as a function of oligomer size and functional: (A) oligomers presenting just N–H···N interactions (group I) and (B) oligomers also C–H···N contacts (group II). Table S1: Selected CP-uncorrected structural parameters characterizing the hydrogen bonding pattern of each molecular cluster, as a function of oligomer type and functional. Atom and cluster nomenclature in accord to Figure 1. Table S2: Vibrational frequency shifts predicted with B97D functional for the NH2 and C(2)–H molecular groups. In each case, the second line refers to the CP-corrected value. Cluster nomenclature in accord to Figure 1. Table S3: Vibrational frequency shifts predicted with PW91PW functional for the NH2 and C(2)–H molecular groups. In each case, the second line refers to the CP-corrected value. Cluster nomenclature in accord to Figure 1. Table S4: Vibrational frequency shifts predicted with B3LYP functional for the NH2 and C(2)–H molecular groups. In each case, the second line refers to the CP-corrected value. Cluster nomenclature in accord to Figure 1. Table S5: Vibrational frequency shifts predicted with mPW1PW functional for the NH2 and C(2)–H molecular groups. In each case, the second line refers to the CP-corrected value. Cluster nomenclature in accord to Fig. 1. Table S6: Vibrational frequency shifts predicted with B971 functional for the NH2 and C(2)–H molecular groups. In each case, the second line refers to the CP-corrected value. Cluster nomenclature in accord to Figure 1. Table S7: Vibrational frequency shifts predicted with wB97XD functional for the NH2 and C(2)–H molecular groups. In each case, the second line refers to the CP-corrected value. Cluster nomenclature in accord to Figure 1. Table S8: Frequency shifts predicted for the NH2 and C(2)–H related vibrational modes by applying the PiMM approach to the CP-uncorrected and CP-corrected B97D results (second line values are CP-corrected). Cluster nomenclature in accord to Figure 1.

  1. Supplementary Material