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Conformational properties and spectroscopic characterization of m-chlorosulfinylaniline
(Elsevier Science, 2017-03-15)
In the present work we report a combined experimental and theoretical study on the molecular structure and vibrational spectra of m-chlorosulfinylaniline. The substance was characterized by 1H and 13C NMR and GC-mass ...
Combined use of tandem mass spectrometry and computational chemistry to study 2H-chromenes from Piper aduncum
(2019-07-01)
Natural 2H-chromenes were isolated from the crude extract of Piper aduncum (Piperaceae) and analyzed by electrospray ionization tandem mass spectrometry (ESI-MS/MS) applying collision-induced dissociation. Density functional ...
Propriedades químico-quânticas empregadas em estudos das relações estrutura-atividade
(Sociedade Brasileira de Química, 2010)
In this work we show that structure-activity relationship studies are of great importance in modern chemistry and biochemistry. In order to obtain a significant correlation, it is crucial that appropriate descriptors be ...
Combined Utilization Of H-1 Nmr, Ir, And Theoretical Calculations To Elucidate The Conformational Preferences Of Some L-histidine Derivatives
(Amer Chemical SocWashington, 2017)
Gas-phase structure of 2,2,2-trichloroethyl chloroformate studied by electron diffraction and quantum-chemical calculations
(Royal Society of Chemistry, 2016-02)
The molecular structure and conformational properties of 2,2,2-trichloroethyl chloroformate, ClC(O)OCH2CCl3 were determined experimentally using gas-phase electron diffraction (GED) and theoretically based on quantum-chemical ...
Computational Chemistry to the Rescue: Modern Toolboxes for the Assignment of Complex Molecules by GIAO NMR Calculations
(Wiley VCH Verlag, 2016-06)
The calculations of NMR properties of molecules using quantum chemical methods have deeply impacted several branches of organic chemistry. They are particularly important in structural or stereochemical assignments of ...
Structure and Conformational Properties of N-Pentafluorosulfur(sulfuroxide difluoride imide) SF 5 NS(O)F 2 : Vibrational Analysis, Gas Electron Diffraction, and Quantum Chemical Calculations
(American Chemical Society, 2007-03)
The molecular structure and conformational properties of N- pentafluorosulfur(sulfuroxide difluoride imide), SF5N=S(O)F2, have been studied by vibrational spectra (IR(gas) and Raman(liquid)), by gas electron diffraction ...
Experimental and theoretical investigation of optical nonlinearities in (nitrovinyl)-1H-pyrazole derivative
(Elsevier BVAmsterdam, 2013-03)
This work reports on the optical nonlinearities of a newly synthesized pyrazole derivative, namely (E)-1-(4-chlorophenyl)-4-(2-nitrovinyl)-1H-pyrazole. The Z-scan technique with femtosecond laser pulses was used to determine ...
Gas phase structure of diiodosilane SiH2I2
(Elsevier Science, 2002-11)
The molecular structure of diiodosilane has been determined by gas electron diffraction. Assuming C2v symmetry, only the S-I bond length (2.423(3) Å) and the I-Si-I bond angle (110.8(4)°) could be determined accurately in ...