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Density functional theory calculation of electron spectra of formaldehyde
(Elsevier Science BvAmsterdamHolanda, 2006)
Modeling of alkynes: synthesis and theoretical properties
(ABM, ABC, ABPol, 2003)
Experimental study of the vibrational spectra of (CH3) 3GeBr supported by DFT calculations
(John Wiley & Sons Ltd, 2009-03)
The infrared and Raman spectra of bromotrimethylgermane (BTMG) were recorded afresh to complete the assignment of its vibrational spectra. The vibrational spectrum of BTMG has been predicted from hybrid density functional ...
Theoretical study on electronic spectra and interaction in [Au3]-L-[Au3] (L 0 C6F6,Ag+) complexes
(Springer, 2013)
The electronic structure and spectroscopic properties
of [Au3(μ-C(OEt) 0 NC6H4CH3)3]n-(C6F6)m and
[Au3(μ-C2,N3-bzim)3]n-(Ag+)m were studied at the B3LYP,
PBE and TPSS levels. The interaction between the [Au3]
cluster ...
Theoretical study of electronic spectra of [Pt3(μ-CO) 3(CO)3]n-2 (n = 3-5) complexes
(2009)
The platinum-platinum attraction and the spectroscopic properties of [Pt3(μ-CO)3(CO)3]n-2 (n = 3-5) were studied at the PBE level. Theoretical calculations are in agreement with experimental geometries. The absorption ...
Esquema para interpretação de espectros de substâncias orgânicas na região do infravermelho
(2004)
This article decribes a simple and systematic method to interpret an infrared spectrum using a flow chart to elucidate the structure of a simple organic compound. It is aimed at undergraduate courses of organic chemistry ...