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Sulfur tetrafluoride methylimide, CH3NS=F4: Vibrational spectra and quantum chemical calculations
(Elsevier Science, 2009-02)
Infrared (gas) and Raman (liquid) spectra of sulfur tetrafluoride methylimide, CH3N{double bond, long}SF4, were recorded and interpreted. Structural, vibrational and configurational properties were derived from quantum ...
Comment on ‘‘Molecular Structure analysis and Spectroscopic Characterization of Carbimazole with experimental (FT-IR, FT-Raman and UV–Vis) techniques and quantum chemical calculations’’ [J. Mol. Struct. 1052 (2013) 38–49]
(Elsevier Science, 2014-01-06)
The title paper [1] reports the analysis of the vibrational spectra (infrared and Raman) of solid carbimazole based on the computed molecular structure for a rather unusual conformer. The optimized structure does agree ...
Beyond DP4: An Improved Probability for the Stereochemical Assignment of Isomeric Compounds using Quantum Chemical Calculations of NMR Shifts
(American Chemical Society, 2015-11)
The DP4 probability is one of the most sophisticated and popular approaches for the stereochemical assignment of organic molecules using GIAO NMR chemical shift calculations when only one set of experimental data is ...
Quantum-mechanical study on the catalytic mechanism of alkaline phosphatases
(American Chemical Society, 2017-02-13)
Alkaline phosphatases (APs) catalyze the hydrolysis and transphosphorylation of phosphate monoesters. The catalytic mechanism was examined by quantum-mechanical calculations using an active-site model based on the X-ray ...
A quantum chemical study on the formation of phosphorus mononitride
(ELSEVIER SCIENCE BV, 2009)
The chemical mechanism of the (1)PN formation was successfully studied by using the CCSD(T)/6-311++G(3df,3pd) level of theory. The (1)NH(3) + (3)PH and (4)P + NH(3) reaction paths are not energetically favorable to form ...
A quantum chemical study on the formation of phosphorus mononitride
(Elsevier B.V., 2009-09-18)
The chemical mechanism of the (1)PN formation was successfully studied by using the CCSD(T)/6-311++G(3df,3pd) level of theory. The (1)NH(3) + (3)PH and (4)P + NH(3) reaction paths are not energetically favorable to form ...
A quantum chemical study on the formation of phosphorus mononitride
(Elsevier B.V., 2009-09-18)
The chemical mechanism of the (1)PN formation was successfully studied by using the CCSD(T)/6-311++G(3df,3pd) level of theory. The (1)NH(3) + (3)PH and (4)P + NH(3) reaction paths are not energetically favorable to form ...
Synthesis, X-ray crystal structure, thermal behavior and spectroscopic analysis of 1-(1-naphthoyl)-3-(halo-phenyl)-thioureas complemented with quantum chemical calculations
(Pergamon-Elsevier Science Ltd, 2015-11)
Two novel 1-(1-naphthoyl)-3-(halo-phenyl) substituted thioureas, namely 1-(1-naphthoyl)-3-(2,4-di-fluoro-phenyl)-thiourea (1) and 1-(1-naphthoyl)-3-(3-chloro-4-fluoro-phenyl)-thiourea (2), were synthesized and fully ...
A quantum chemical study on the formation of phosphorus mononitride
(Elsevier B.V., 2014)