Journal
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Volume 116, Issue -, Pages 546-555Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.saa.2013.07.083
Keywords
Diethyldithiocarbamate copper (II) complex; SEAS; UV vis; NBO; Spectrum; Mulliken charges
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Funding
- FAPESP [2011/22496-2]
- Brazilian agencies CNPq and CAPES (PNPD [02526/09-3]
- Fundacao de Amparo a Pesquisa do Estado de Sao Paulo (FAPESP) [11/22496-2] Funding Source: FAPESP
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Surface-enhanced Raman scattering (SERS) was used to study the interactions of the normal modes of the diethyldithiocarbamate copper (II) complex, [Cu(DDTC)(2)] on nano-structured mixture silver-gold surfaces and on silver surfaces. The electronic spectrum of this complex was measured and the charge transfer bands were assigned through the TD-PBE1PBE procedure. Natural bond orbital (NBO) were also carried out to study the Cu(II) hybridation leading to the square planar geometry of the framework of the [Cu(DDTC)(2)] complex, and to study which are the donor NBO and the acceptor NBO in meaningful charge transfer through the Second Order Perturbation Theory Analysis of the Fox Matrix in NBO basis. To see the electronic dispersion, the Mulliken electronic charges (MAC) were calculated for each normal mode and correlated with the SERS effect. Full assignment of the SERS spectra was also supported by carefully analysis of the distorted geometries generated by the normal modes. (C) 2013 Elsevier B.V. All rights reserved.
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