Spectroelectrochemical Raman Study of two α,α'-End Capped Sexithiophenes: The Effect of the Introduction of a Polarisable Sulfur Atom in the Side Chain

MRS Proceedings ◽

10.1557/proc-660-jj5.5 ◽

2000 ◽

Vol 660 ◽

Author(s):

J. Casado ◽

H. E. Katz ◽

V. Hernández ◽

J.T. López Navarrete

Keyword(s):

Raman Spectra ◽

Sulfur Atom ◽

Theoretical Calculations ◽

Side Chain ◽

Atomic Charges ◽

Raman Study ◽

Ft Raman

ABSTRACTIn this paper, the vibrational FT-Raman spectra obtained at different anodic potentials chosen in the oxidation and reduction branches of the voltamperometric waves of two α,α'-sexithiophenes end capped with n-hexyl and n-thiohexyl groups are investigated. In order to analyze the evolution of the atomic charges and bonth lengths on going from the neutral to the doped species some theoretical calculations have been carried out.

Download Full-text

2-Amino-3,5-dichlorobenzonitrile: DFT calculations in the monomer and dimer forms, FT-IR and FT-Raman spectra, molecular geometry, atomic charges and thermodynamical parameters

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2013.03.026 ◽

2013 ◽

Vol 110 ◽

pp. 458-470 ◽

Cited By ~ 4

Author(s):

V.K. Rastogi ◽

M. Alcolea Palafox ◽

Rashmi Tomar ◽

Upama Singh

Keyword(s):

Dft Calculations ◽

Raman Spectra ◽

Molecular Geometry ◽

Atomic Charges ◽

Thermodynamical Parameters ◽

Ft Ir ◽

Ft Raman

Download Full-text

FTIR and FT-Raman spectra and density functional computations of the vibrational spectra, molecular geometry and atomic charges of the biomolecule: 5-bromouracil

Journal of Raman Spectroscopy ◽

10.1002/jrs.1725 ◽

2007 ◽

Vol 38 (10) ◽

pp. 1227-1241 ◽

Cited By ~ 66

Author(s):

V. K. Rastogi ◽

M. A. Palafox ◽

L. Mittal ◽

N. Peica ◽

W. Kiefer ◽

...

Keyword(s):

Raman Spectra ◽

Vibrational Spectra ◽

Density Functional ◽

Molecular Geometry ◽

Atomic Charges ◽

Ft Raman ◽

Density Functional Computations

Download Full-text

Reactivity of Alkyldibenzothiophenes Using Theoretical Descriptors

Journal of Chemistry ◽

10.1155/2014/215074 ◽

2014 ◽

Vol 2014 ◽

pp. 1-8 ◽

Cited By ~ 5

Author(s):

Jose Luis Rivera ◽

Pedro Navarro-Santos ◽

Luis Hernandez-Gonzalez ◽

Roberto Guerra-Gonzalez

Keyword(s):

Sulfur Atom ◽

Theoretical Calculations ◽

Atomic Charges ◽

Adsorption Parameters ◽

Methyl Group ◽

Local Descriptors ◽

Reactivity Descriptors ◽

The Third ◽

Reactive Molecule ◽

Local Reactivity Descriptors

Theoretical calculations of the reactivity of dibenzothiophene and its methyl, dimethyl, and trimethyl derivatives show that local reactivity descriptors reproduce their experimental desulfurization reactivity trend if the first desulfurization step involves directly the sulfur atom, which only occurs if the sulfur atom is blocked at most by one methyl group. In the series of molecules{4,7-dimethyldibenzothiophene,x,4,7-trimethyldibenzothiophene (x=1,2,3)}, the most reactive molecule is 2,4,7-trimethyldibenzothiophene, and local descriptors show that the reactivity is linked to the activity of the sulfur atom, which is higher in 2,4,7-trimethyldibenzothiophene due to the position of the third methyl substitute, located in theparaposition with respect to the carbon bonded to the sulfur atom. The electrostatic potential of 2,4,7-trimethyldibenzothiophene shows one effective adsorption site, while 1,4,7-trimethyldibenzothiophene and 3,4,7-trimethyldibenzothiophene have more sites, contributing to the higher reactivity of 2,4,7-trimethyldibenzothiophene. The index of reactivity of other descriptors was evaluated and the effect of the position of the methyl substituents on adsorption parameters, as the dipole moment and the atomic charges were also studied.

Download Full-text