PMID- 31466241
OWN - NLM
STAT- PubMed-not-MEDLINE
LR  - 20201001
IS  - 2079-4991 (Print)
IS  - 2079-4991 (Electronic)
IS  - 2079-4991 (Linking)
VI  - 9
IP  - 9
DP  - 2019 Aug 28
TI  - A DFT Approach to the Surface-Enhanced Raman Scattering of 4-Cyanopyridine 
      Adsorbed on Silver Nanoparticles.
LID - 10.3390/nano9091211 [doi]
LID - 1211
AB  - A Surface-Enhanced Raman Scattering (SERS) spectrum of 4-cyanopyridine (4CNPy) 
      was recorded on silver plasmonic nanoparticles and analyzed by using Density 
      Functional Theory (DFT) calculations. Two simple molecular models of the 
      metal-4CNPy surface complex with a single silver cation or with a neutral dimer 
      (Ag(+)-4CNPy, Ag(2)-4CNPy), linked through the two possible interacting sites of 
      4CNPy (aromatic nitrogen, N, and nitrile group, CN), were considered. The 
      calculated vibrational wavenumbers and intensities of the adsorbate and the 
      isolated species are compared with the experimental Raman and SERS results. The 
      analysis of the DFT predictions and the experimental data indicates that 4CNPy 
      adsorbs preferentially on neutral/charged active sites of the silver 
      nanoparticles through the nitrogen atom of the aromatic ring with a perpendicular 
      orientation.
FAU - Lopez-Tocon, Isabel
AU  - Lopez-Tocon I
AD  - Andalucia Tech, Unidad Asociada IEM-CSIC, Departamento de quimica Fisica, 
      Facultad de Ciencias, Universidad de Malaga, 29071 Malaga, Spain. tocon@uma.es.
FAU - Valdivia, Samuel
AU  - Valdivia S
AUID- ORCID: 0000-0002-2752-976X
AD  - Andalucia Tech, Unidad Asociada IEM-CSIC, Departamento de quimica Fisica, 
      Facultad de Ciencias, Universidad de Malaga, 29071 Malaga, Spain.
FAU - Soto, Juan
AU  - Soto J
AUID- ORCID: 0000-0001-6702-2878
AD  - Andalucia Tech, Unidad Asociada IEM-CSIC, Departamento de quimica Fisica, 
      Facultad de Ciencias, Universidad de Malaga, 29071 Malaga, Spain.
FAU - Otero, Juan Carlos
AU  - Otero JC
AD  - Andalucia Tech, Unidad Asociada IEM-CSIC, Departamento de quimica Fisica, 
      Facultad de Ciencias, Universidad de Malaga, 29071 Malaga, Spain.
FAU - Muniz-Miranda, Francesco
AU  - Muniz-Miranda F
AD  - Present Address: Chimie ParisTech, PSL Research University, CNRS, Institute of 
      Chemistry for Life and Health Sciences, F-75005 Paris, France.
FAU - Menziani, Maria Cristina
AU  - Menziani MC
AUID- ORCID: 0000-0003-3428-5297
AD  - Department of Chemical and Geological Sciences, University of Modena and Reggio 
      Emilia, Via Campi 103, 41125 Modena, Italy.
FAU - Muniz-Miranda, Maurizio
AU  - Muniz-Miranda M
AUID- ORCID: 0000-0001-9457-6833
AD  - Department of Chemistry "Ugo Schiff", University of Florence, Via della 
      Lastruccia 3, 50019 Sesto Fiorentino, Italy.
LA  - eng
GR  - CTQ2015-65816-R/Ministerio de Ciencia y Tecnologia/
GR  - RBFR1248UI_002/Ministero dell'Istruzione, dell'Universita e della Ricerca/
PT  - Journal Article
DEP - 20190828
PL  - Switzerland
TA  - Nanomaterials (Basel)
JT  - Nanomaterials (Basel, Switzerland)
JID - 101610216
PMC - PMC6780094
OTO - NOTNLM
OT  - 4-cyanopyridine
OT  - DFT calculations
OT  - SERS
OT  - metal nanoparticles
OT  - silver sol
COIS- The authors declare no conflict of interest. The funders had no role in the 
      design of the study; in the collection, analyses, or interpretation of data; in 
      the writing of the manuscript, or in the decision to publish the results.
EDAT- 2019/08/31 06:00
MHDA- 2019/08/31 06:01
PMCR- 2019/08/28
CRDT- 2019/08/31 06:00
PHST- 2019/07/24 00:00 [received]
PHST- 2019/08/19 00:00 [revised]
PHST- 2019/08/25 00:00 [accepted]
PHST- 2019/08/31 06:00 [entrez]
PHST- 2019/08/31 06:00 [pubmed]
PHST- 2019/08/31 06:01 [medline]
PHST- 2019/08/28 00:00 [pmc-release]
AID - nano9091211 [pii]
AID - nanomaterials-09-01211 [pii]
AID - 10.3390/nano9091211 [doi]
PST - epublish
SO  - Nanomaterials (Basel). 2019 Aug 28;9(9):1211. doi: 10.3390/nano9091211.