Ft-Ir and Computational Study of Sulphaguanidine

Ft-Ir and Computational Study of Sulphaguanidine

The vibrational wavenumbers of sulphaguanidine were calculated using Gaussian03 software at different levels and compared with experimentally observed data. The predicted infrared intensities, Raman activities and first hyperpolarizability are reported. The calculated geometrical parameters (DFT) ar...

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Veröffentlicht in:Oriental journal of chemistry 2011-01, Vol.27 (2), p.611
Hauptverfasser: Chandran, Asha, Tresavarghese, Hema, C Yohannan Panicker, Rajendran
Format: Artikel
Sprache:eng
Schlagworte:
Angles (geometry)
Infrared radiation
Mathematical analysis
Potential energy
Wavelengths
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Zusammenfassung:The vibrational wavenumbers of sulphaguanidine were calculated using Gaussian03 software at different levels and compared with experimentally observed data. The predicted infrared intensities, Raman activities and first hyperpolarizability are reported. The calculated geometrical parameters (DFT) are in agreement with that of similar derivatives. The potential energy scan studies for different torsion angles are also reported. The splitting of NH stretching wavenumber in the infrared spectrum indicates the weakening of the NH bond.
ISSN:0970-020X
2231-5039