Stanna-closo-dodecaborate: The Crystal Structure of [Li(thf)3]2[SnB11H11], Vibrational Spectroscopy, Thermal Analysis and DFT Calculations

2007 ◽  
Vol 633 (5-6) ◽  
pp. 693-699 ◽  
Author(s):  
Torben Gädt ◽  
Lars Wesemann
Keyword(s):  
Crystal Structure ◽  
Thermal Analysis ◽  
Dft Calculations ◽  
Vibrational Spectroscopy

Crystal structure, neutron vibrational spectroscopy, and DFT calculations of Li2B12H12·4H2O

2009 ◽  
Vol 362 (9) ◽  
pp. 3155-3158 ◽  
Author(s):  
Muhammed Yousufuddin ◽  
Jae-Hyuk Her ◽  
Wei Zhou ◽  
Satish S. Jalisatgi ◽  
Terrence J. Udovic
Keyword(s):  
Crystal Structure ◽  
Dft Calculations ◽  
Vibrational Spectroscopy

Crystal structures of racemic and enantiopure synephrine correlated with physicochemical properties from IR spectroscopy and thermal analysis

2018 ◽  
Vol 74 (11) ◽  
pp. 1531-1539 ◽  
Author(s):  
Isao Fujii
Keyword(s):  
Crystal Structure ◽  
Thermal Analysis ◽  
Hydrogen Bonding ◽  
Ir Spectroscopy ◽  
Dft Calculations ◽  
Thermal Analyses ◽  
Crystal Structure Analysis ◽  
Amino Group ◽  
Ft Ir ◽  
Pure Enantiomer

The proto-alkaloid synephrine {SYN; systematic name: 4-[1-hydroxy-2-(methylamino)ethyl]phenol}, C9H13NO2, is found to crystallize as a neutral molecule in the racemate and as a zwitterion in the pure enantiomer, in which the phenolic H atom has been transferred to the amino group. In the racemate crystal, an enantiomeric pair on an inversion centre is weakly linked by alcoholic O—H and N—H groups into an R 2 2(10) ring. The trigonal pyramidal amino group is also linked to the phenolic and alcoholic groups to form a C(6) chain. In the enantiopure crystal, the deprotonated phenolic O atom is involved in trifurcated hydrogen bonding to two quaternary ammonium groups and an alcoholic O—H group to form a fused R 2 4(11) ring and a C(7) chain. From the results of the crystal structure analysis, thermal analyses and DFT calculations validated from FT–IR spectra, a different tautomer was found in the racemic molecule (RS-SYN) versus the enantiopure molecule (R-SYN).

scholarly journals Crystal Structure, Thermal Analysis, Spectroscopic Studies and DFT Calculations on Hexaaquamagnesium(II) Acesulfamate

2016 ◽  
Vol 1 (44) ◽  
pp. 95-95 ◽  
Author(s):  
Ömer Yurdakul ◽  
Güneş Demirtaş ◽  
Necmi Dege ◽  
Hasan İçbudak ◽  
Dursun Ali Köse ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Thermal Analysis ◽  
Dft Calculations ◽  
Spectroscopic Studies

bis-(1H-Benzimidazol-2-yl)-methanone: New preparation method, crystal structure, vibrational spectroscopy and DFT calculations

2009 ◽  
Vol 938 (1-3) ◽  
pp. 1-9 ◽  
Author(s):  
Fabio da Silva Miranda ◽  
Fabrício Gava Menezes ◽  
Juliano Vicente ◽  
Adailton J. Bortoluzzi ◽  
César Zucco ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Dft Calculations ◽  
Vibrational Spectroscopy ◽  
Preparation Method
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