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Molecular modeling and spectroscopic studies of Benzothiazole
V Sathyanarayanmoorthi, R Karunathan… - Journal of …, 2013 - Wiley Online Library
The Fourier Transform (FT) infrared and FT‐Raman spectra of benzothiazole (BT) have
been recorded and analyzed. The equilibrium geometry, bonding features, and harmonic …
been recorded and analyzed. The equilibrium geometry, bonding features, and harmonic …
Vibrational spectroscopic (FTIR and FT Raman) studies, first order hyperpolarizabilities and HOMO, LUMO analysis of p-toluenesulfonyl isocyanate using ab initio HF …
K Parimala, V Balachandran - Spectrochimica Acta Part A: Molecular and …, 2011 - Elsevier
The Fourier transform infrared (FTIR) and FT Raman spectra of p-toluenesulfonyl isocyanate
(p-tosyl isocyanate) have been measured. The molecular geometry, vibrational frequencies …
(p-tosyl isocyanate) have been measured. The molecular geometry, vibrational frequencies …
[PDF][PDF] Geometry and vibrational analysis of 2-amino thiazole-quantum chemical study
R Karunathan, V Kannappan… - Computational …, 2014 - researchgate.net
The Fourier transform infrared (FT-IR) and FT-Raman of 2-Amino thiazole (2-AT) have been
recorded and analyzed. The equilibrium geometry, bonding features and harmonic …
recorded and analyzed. The equilibrium geometry, bonding features and harmonic …
Potential scans and potential energy distributions of normal vibrational modes of trichloroacetyl isocyanate
HM Badawi, W Förner, BF Abu-Sharkh… - Molecular modeling …, 2002 - Springer
The conformational stability and vibrational infrared and Raman spectra of trichloroacetyl
isocyanate (CCl 3 CONCO) were investigated by ab initio MP2 and density functional …
isocyanate (CCl 3 CONCO) were investigated by ab initio MP2 and density functional …
Conformational analysis and comparison between theoretical and experimental vibrational spectra for chloroacetyl isocyanate
HM Badawi, W Förner - Spectrochimica Acta Part A: Molecular and …, 2003 - Elsevier
The conformational stability and vibrational infrared and Raman spectra of chloroacetyl
isocyanate (CH2ClCONCO) were investigated by ab initio MP2 and density functional …
isocyanate (CH2ClCONCO) were investigated by ab initio MP2 and density functional …
Vibrational analyses and C–N rotational barrier in N-vinyl and N-(2, 2-dichlorovinyl) nitrones
The conformational and structural stability of N-vinyl nitrone CH2 CH–N (O) CH2 and N-
(2, 2-dichlorovinyl) nitrone CCl2 CH–N (O) CH2 were investigated by DFT-B3LYP and …
(2, 2-dichlorovinyl) nitrone CCl2 CH–N (O) CH2 were investigated by DFT-B3LYP and …
Investigation of conformational stability and vibrational spectra of halomethylsulfonyl isocyanates
The conformational behavior and structural stability of chloro-and fluoromethylsulfonyl
isocyanates were investigated by quantum mechanical DFT and ab initio MP2 calculations …
isocyanates were investigated by quantum mechanical DFT and ab initio MP2 calculations …
Electronic structure and photoionization mass spectroscopy of methoxycarbonylsulfenyl isocyanate, CH3OC (O) SNCO
CP Ma, MF Ge - Journal of Molecular Structure, 2008 - Elsevier
Methoxycarbonylsulfenyl isocyanate, CH3OC (O) SNCO was generated and investigated by
He I photoelectron spectroscopy and photoionization mass spectroscopy. Full optimizations …
He I photoelectron spectroscopy and photoionization mass spectroscopy. Full optimizations …
An investigation of internal rotations and analysis of vibrational spectra of dichloroacetyl isocyanate
The conformational stability and vibrational infrared and Raman spectra of dichloroacetyl
isocyanate (CHCl2CONCO) were investigated by ab initio MP2 and density functional …
isocyanate (CHCl2CONCO) were investigated by ab initio MP2 and density functional …
Caracteristic vibrations of compounds of main group elements
G Davidson - 2003 - books.google.com
Molecules of H2 adsorbed on Li-LSX zeolite show nHH due to three different sites, at 4062,
4084 and 4129 cm91. 1 The Raman spectrum of H2 in supercritical water has been …
4084 and 4129 cm91. 1 The Raman spectrum of H2 in supercritical water has been …