Effects of hydrogen-bond and cooperativity in the vibrational spectra of Luminol

N. F. C. Mendes; Mariela M. Nolasco; Paulo J. A. Ribeiro-Claro

doi:10.1016/j.vibspec.2012.11.008

Effects of hydrogen-bond and cooperativity in the vibrational spectra of Luminol

N. F. C. Mendes^*
, Mariela M. Nolasco
, Paulo J. A. Ribeiro-Claro

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

3 Citations (Scopus)

Abstract

Luminol, one of the most popular electrochemiluminescence systems used in forensic chemistry, proved to be a suitable system to study the importance of cooperativity in hydrogen-bond chains. The computational pairwise approach PiMM was applied to the system and a thorough band assignment was accomplished. Hydrogen-bond and hydrogen-bond cooperativity effects were assessed through a confrontation of energy, geometry and wavenumber changes from monomer and dimer on one hand and dimer and "full-cluster" trimer on the other. For the first time the PiMM method was also used to successfully predict changes in band relative intensities. Crown

Original language	English
Pages (from-to)	119-125
Number of pages	7
Journal	Vibrational Spectroscopy
Volume	64
DOIs	https://doi.org/10.1016/j.vibspec.2012.11.008
Publication status	Published - 2013
Externally published	Yes

Keywords

Computational spectroscopy calculations
Cooperativity
DFT
Itermolecular interaction
PiMM

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10.1016/j.vibspec.2012.11.008

Cite this

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title = "Effects of hydrogen-bond and cooperativity in the vibrational spectra of Luminol",

abstract = "Luminol, one of the most popular electrochemiluminescence systems used in forensic chemistry, proved to be a suitable system to study the importance of cooperativity in hydrogen-bond chains. The computational pairwise approach PiMM was applied to the system and a thorough band assignment was accomplished. Hydrogen-bond and hydrogen-bond cooperativity effects were assessed through a confrontation of energy, geometry and wavenumber changes from monomer and dimer on one hand and dimer and {"}full-cluster{"} trimer on the other. For the first time the PiMM method was also used to successfully predict changes in band relative intensities. Crown",

keywords = "Computational spectroscopy calculations, Cooperativity, DFT, Itermolecular interaction, PiMM",

author = "Mendes, \{N. F. C.\} and Nolasco, \{Mariela M.\} and Ribeiro-Claro, \{Paulo J. A.\}",

note = "Funding Information: The authors would like to thank Funda{\c c}{\~a}o para a Ci{\^e}ncia e a Tecnologia (FCT, Portugal) for their financial support and the post-doctoral research grants SFRH/BPD/71580/2010 (to N.F.C.M.) and SFRH/BPD/32103/2006 (to M.M.N.), and CICECO for granting access to the Flamingo computer cluster.",

year = "2013",

doi = "10.1016/j.vibspec.2012.11.008",

language = "English",

volume = "64",

pages = "119--125",

journal = "Vibrational Spectroscopy",

issn = "0924-2031",

publisher = "Elsevier B.V.",

}

TY - JOUR

T1 - Effects of hydrogen-bond and cooperativity in the vibrational spectra of Luminol

AU - Mendes, N. F. C.

AU - Nolasco, Mariela M.

AU - Ribeiro-Claro, Paulo J. A.

N1 - Funding Information: The authors would like to thank Fundação para a Ciência e a Tecnologia (FCT, Portugal) for their financial support and the post-doctoral research grants SFRH/BPD/71580/2010 (to N.F.C.M.) and SFRH/BPD/32103/2006 (to M.M.N.), and CICECO for granting access to the Flamingo computer cluster.

PY - 2013

Y1 - 2013

N2 - Luminol, one of the most popular electrochemiluminescence systems used in forensic chemistry, proved to be a suitable system to study the importance of cooperativity in hydrogen-bond chains. The computational pairwise approach PiMM was applied to the system and a thorough band assignment was accomplished. Hydrogen-bond and hydrogen-bond cooperativity effects were assessed through a confrontation of energy, geometry and wavenumber changes from monomer and dimer on one hand and dimer and "full-cluster" trimer on the other. For the first time the PiMM method was also used to successfully predict changes in band relative intensities. Crown

AB - Luminol, one of the most popular electrochemiluminescence systems used in forensic chemistry, proved to be a suitable system to study the importance of cooperativity in hydrogen-bond chains. The computational pairwise approach PiMM was applied to the system and a thorough band assignment was accomplished. Hydrogen-bond and hydrogen-bond cooperativity effects were assessed through a confrontation of energy, geometry and wavenumber changes from monomer and dimer on one hand and dimer and "full-cluster" trimer on the other. For the first time the PiMM method was also used to successfully predict changes in band relative intensities. Crown

KW - Computational spectroscopy calculations

KW - Cooperativity

KW - DFT

KW - Itermolecular interaction

KW - PiMM

UR - https://www.scopus.com/pages/publications/84880486693

U2 - 10.1016/j.vibspec.2012.11.008

DO - 10.1016/j.vibspec.2012.11.008

M3 - Article

SN - 0924-2031

VL - 64

SP - 119

EP - 125

JO - Vibrational Spectroscopy

JF - Vibrational Spectroscopy

ER -

Effects of hydrogen-bond and cooperativity in the vibrational spectra of Luminol

Abstract

Keywords

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