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image/svg+xml Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Closed Access logo, derived from PLoS Open Access logo. This version with transparent background. http://commons.wikimedia.org/wiki/File:Closed_Access_logo_transparent.svg Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Spectrochimica Acta ...arrow_drop_down
image/svg+xml Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Closed Access logo, derived from PLoS Open Access logo. This version with transparent background. http://commons.wikimedia.org/wiki/File:Closed_Access_logo_transparent.svg Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao
Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy
Article . 2012 . Peer-reviewed
License: Elsevier TDM
Data sources: Crossref
image/svg+xml Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Closed Access logo, derived from PLoS Open Access logo. This version with transparent background. http://commons.wikimedia.org/wiki/File:Closed_Access_logo_transparent.svg Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao
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Spectroscopic properties, NLO, HOMO–LUMO and NBO analysis of 2,5-Lutidine

Authors: Govindarajan, M.; Karabacak, M.;

Spectroscopic properties, NLO, HOMO–LUMO and NBO analysis of 2,5-Lutidine

Abstract

In this work, FT-IR and FT-Raman spectra of 2,5-Lutidine (C(7)H(9)N) have been reported in the regions 4000-400 cm(-1) and 3500-100 cm(-1), respectively. Density functional theory (DFT) has been used to calculate the optimized geometrical parameters, atomic charges, vibrational wavenumbers and intensity of the vibrational bands. The vibrational frequencies have been calculated and scaled values are compared with experimental FT-IR and FT-Raman spectra. The structure optimizations and normal coordinate force field calculations are based on HF and B3LYP methods with 6-311++G(d,p) basis set. The complete vibrational assignments of wavenumbers have been made on the basis of potential energy distribution (PED). The results of the calculation shows excellent agreement between experimental and calculated frequencies in B3LYP/6-311++G(d,p) basis set. The optimized geometric parameters were compared with experimental values of 2,5-Lutidine. A study on the electronic properties, such as HOMO and LUMO energies, were performed by time-dependent DFT (TD-DFT) approach. Besides, frontier molecular orbitals (FMO), molecular electrostatic potential (MEP) and thermodynamic properties were performed. Mulliken charges and NBOs of the title molecule were also calculated and interpreted. The (1)H and (13)C nuclear magnetic resonance (NMR) chemical shifts of the molecule were calculated by the gauge independent atomic orbital (GIAO) method and compared with experimental results. The dipole moment, linear polarizability and first hyperpolarizability values were also computed.

Country
Turkey
Keywords

Models, Molecular, Magnetic Resonance Spectroscopy, Pyridines, HF and DFT calculations, Entropy, Static Electricity, FT-IR and FT-Raman spectra, Molecular Conformation, Electrons, Vibration, Kinetics, HOMO and LUMO, Thermodynamics, Computer Simulation, Dimethyl Sulfoxide, Spectrophotometry, Ultraviolet, Chloroform, 2,5-Lutidine

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
124
Top 1%
Top 10%
Top 10%
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