Search results for "Methylaniline"
showing 10 items of 15 documents
CCDC 1572931: Experimental Crystal Structure Determination
2020
Related Article: Błażej Dziuk, Borys Ośmiałowski, Bartosz Zarychta, Krzysztof Ejsmont, Lilianna Chęcińska|2019|Crystals|9|662|doi:10.3390/cryst9120662
Molecular structure of p -methylaniline and its van der Waals complexes with CF 3 H, CH 4 and CF 4 studied by laser induced fluorescence spectroscopy…
2002
The UV fluorescence excitation and dispersed fluorescence spectra of jet-cooled p-methylaniline have been obtained for the S1←S0 transition. The main spectral bands have been assigned by comparison with those of other relevant substituted benzenes and with the help of computed vibrational frequencies. The structure of p-methylaniline in both the S0 and S1 states has been studied at ab initio quantum chemical calculations at MP2 and CIS levels of theory using the 6-31+G∗ basis sets. Both low- and high-resolution laser induced fluorescence spectra of p-methylaniline van der Waals complexes with CF3H, CH4 and CF4 have been characterised following jet-expansion investigations. The equilibrium g…
Theoretical Multipolar Atom Model Transfer in Nitro-Derivatives of N-Methylaniline
2014
The nitroanilines are an example of compounds in which the coexistence of electron-rich and electron-deficient substituents, connected through a conjugated π-electronic system, makes their molecular second-order hyperpolarizability and second-harmonic generation efficiency particularly high. This property makes them extremely interesting from the point of view of charge density distribution analysis. The electron density of three isomeric molecules, i.e., N-methyl-2-nitroaniline, N-methyl-3-nitroaniline, and N-methyl-4-nitroaniline, was calculated theoretically through the multipolar atom model transfer. Two types of refinement models, i.e., multipolar atom model (MAM) and independent atom …
CCDC 1492552: Experimental Crystal Structure Determination
2018
Related Article: T.E. Gorelik, J. van de Streek, H. Meier, L. Andernach, T. Opatz|2018|Acta Crystallogr.,Sect.B:Struct.Sci.,Cryst.Eng. and Mat.|74|287|doi:10.1107/S2052520618006686
CCDC 1572933: Experimental Crystal Structure Determination
2020
Related Article: Błażej Dziuk, Borys Ośmiałowski, Bartosz Zarychta, Krzysztof Ejsmont, Lilianna Chęcińska|2019|Crystals|9|662|doi:10.3390/cryst9120662
CCDC 1945340: Experimental Crystal Structure Determination
2019
Related Article: Joachim Nikl, Davide Ravelli, Dieter Schollmeyer, Siegfried R. Waldvogel|2019|ChemElectroChem|6|4450|doi:10.1002/celc.201901212
CCDC 1917091: Experimental Crystal Structure Determination
2020
Related Article: Lea Wenskowsky, Michael Wagner, Johannes Reusch, Herman Schreuder, Hans Matter, Till Opatz, Stefan Matthias Petry|2020|ChemMedChem|15|738|doi:10.1002/cmdc.202000069
CCDC 1571851: Experimental Crystal Structure Determination
2021
Related Article: B. O��mia��owski, B. Dziuk, K. Ejsmont, L. Ch��ci��ska, L. Dobrza��ska|2021|Acta Crystallogr.,Sect.C:Cryst.Struct.Chem.|77|807|doi:10.1107/S2053229621012249
CCDC 880664: Experimental Crystal Structure Determination
2012
Related Article: A.L.Brazeau, M.M.Hanninen, H.M.Tuononen, N.D.Jones, P.J.Ragogna|2012|J.Am.Chem.Soc.|134|5398|doi:10.1021/ja300587z
CCDC 880668: Experimental Crystal Structure Determination
2012
Related Article: A.L.Brazeau, M.M.Hanninen, H.M.Tuononen, N.D.Jones, P.J.Ragogna|2012|J.Am.Chem.Soc.|134|5398|doi:10.1021/ja300587z