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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

Monitoring the 1160 cm(-1) band of pyridazine to investigate complexes with formamide

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da Silva, Elaine F. [1] ; Siqueira, Leonardo J. A. [2] ; Alves, Wagner A. [1]
Total Authors: 3
[1] Univ Fed Rural Rio de Janeiro, Dept Quim, Inst Ciencias Exatas, BR-23890000 Seropedica, RJ - Brazil
[2] Univ Fed Sao Paulo, Inst Ciencias Quim Farmaceut & Ambientais, Lab Mat Hibridos, Dept Ciencias Exatas & Terra, BR-04042002 Sao Paulo - Brazil
Total Affiliations: 2
Document type: Journal article
Source: VIBRATIONAL SPECTROSCOPY; v. 55, n. 2, p. 273-278, MAR 2011.
Web of Science Citations: 0

Hydrogen bonding between pyridazine (PRD) and formamide (FA) molecules has been investigated both experimentally by Raman spectroscopy on their binary mixtures and theoretically by DFT calculations on various gas-phase PRD:FA clusters. The band at 1160 cm(-1) of PRD was used for the first time as a marker for monitoring the degree of complexation. Upon dilution with FA, a new band at 1169 cm(-1) is observed and attributed to hydrogen-bonded PRO. The Raman experiments were complemented by OFT calculations and the corresponding structures, vibrational spectra and binding energies were determined. The most stable species were found to be the 1:2 PRD:FA complexes and such stoichiometry is in excellent agreement with the experimental determination. The shift to higher frequency observed to the prominent modes of PRO may be related to a shortening of the NC and CC bonds, upon complexation, which causes a decrease in the electron delocalization in PRO ring. (C) 2010 Elsevier B.V. All rights reserved. (AU)

FAPESP's process: 09/01759-5 - Molecular Dynamics of Hybrid ionic materials for Lithium Battery.
Grantee:Leonardo José Amaral de Siqueira
Support type: Scholarships in Brazil - Young Researchers
FAPESP's process: 08/08670-7 - Molecular dynamics of hybrid ionic materials for lithium battery
Grantee:Leonardo José Amaral de Siqueira
Support type: Research Grants - Young Investigators Grants