Structural and SQMFF study of potent insecticide 4′,4′-DDT combining the FT-IR and FT-Raman spectra with DFT calculations
- 22 August 2019
- journal article
- research article
- Published by Elsevier BV in Journal of Molecular Structure
- Vol. 1199, 126964
- https://doi.org/10.1016/j.molstruc.2019.126964
Abstract
No abstract availableKeywords
Funding Information
- Universidad Nacional de Tucumán (26/D608)
This publication has 35 references indexed in Scilit:
- Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface TensionsThe Journal of Physical Chemistry B, 2009
- Serum Concentrations of 1,1,1-Trichloro-2,2-bis( p -chlorophenyl)ethane (DDT) and 1,1-Dichloro-2,2-bis( p -chlorophenyl)ethylene (DDE) and Risk of Primary Liver CancerJNCI Journal of the National Cancer Institute, 2006
- Scaling of ab initio force fields by MOLVIBVibrational Spectroscopy, 2002
- Molecular Interactions in Solution: An Overview of Methods Based on Continuous Distributions of the SolventChemical Reviews, 1994
- Vibrational spectra of monothiocarbamates-II. IR and Raman spectra, vibrational assignment, conformational analysis and ab initio calculations of S-methyl-N,N-dimethylthiocarbamateSpectrochimica Acta Part A: Molecular Spectroscopy, 1993
- Atomic charges derived from semiempirical methodsJournal of Computational Chemistry, 1990
- Density-functional exchange-energy approximation with correct asymptotic behaviorPhysical Review A, 1988
- Development of the Colle-Salvetti correlation-energy formula into a functional of the electron densityPhysical Review B, 1988
- Absolute hardness: companion parameter to absolute electronegativityJournal of the American Chemical Society, 1983
- Structural studies of polychlorinated hydrocarbons. V. 1,1,1,2-Tetrachloro-2,2-bis(p-chlorophenyl)ethane and 1,1,1-tribromo-2,2-bis(pchlorophenyl)ethaneActa Crystallographica Section B: Structural Science, Crystal Engineering and Materials, 1978