Density functional theory as a practical tool for the study of elementary reaction steps in organometallic chemistry
- 1 January 1991
- journal article
- Published by Walter de Gruyter GmbH
- Vol. 63 (6) , 873-878
- https://doi.org/10.1351/pac199163060873
Abstract
No abstract availableThis publication has 35 references indexed in Scilit:
- 1-(3-Methyl-3-mesityl)-cyclobutyl-2-(5-pyridin-4-yl-2H-[1,2,4]triazol-3-ylsulfanyl)-ethanone: X-ray structure, spectroscopic characterization and DFT studiesSpectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2012
- N′-(2-methoxy-benzylidene)-N-[4-(3-methyl-3-phenyl-cyclobutyl)-thiazol-2-yl]-chloro-acetic hydrazide: X-ray structure, spectroscopic characterization and DFT studiesJournal of Molecular Structure, 2012
- Combined experimental and computational modeling studies on 4‐[(2‐hydroxy‐3‐methylbenzylidene) amino]‐1,5‐dimethyl‐2‐phenyl‐1,2‐dihydro‐3H‐pyrazol‐3‐oneInternational Journal of Quantum Chemistry, 2011
- Theoretical and experimental studies on electronic structure, cocrystallization, and intramolecular proton transfer of two tautomers: (E)‐2‐{[2‐(hydroxymethyl)phenylimino]methyl}‐5‐methoxyphenol and (Z)‐6‐{[2‐(hydroxymethyl)phenylamino] methylene}‐3‐methoxy‐cyclohexa‐2, 4‐dienoneInternational Journal of Quantum Chemistry, 2010
- Experimental and quantum chemical calculational studies on 2-[(4-Fluorophenylimino)methyl]-3,5-dimethoxyphenolJournal of Molecular Modeling, 2009
- Experimental and DFT computational studies on 5-benzyl-4-(3,4-dimethoxyphenethyl)-2H-1,2,4-triazol-3(4H)-oneJournal of Molecular Modeling, 2009
- Density functional computational studies on (E)-2-[(2-Hydroxy-5-nitrophenyl)-iminiomethyl]-4-nitrophenolateJournal of Molecular Modeling, 2009
- Localized-orbital locator (LOL) profiles of transition-metal hydride and dihydrogen complexes,Canadian Journal of Chemistry, 2009
- Theoretical modeling and experimental studies on N-n-Decyl-2-oxo-5-nitro-1-benzylidene-methylamineJournal of Molecular Modeling, 2009
- A combined computational and experimental approach for investigating a hydrogen-bonded supermolecular compound comprising benzimidazole and malonic acidInternational Journal of Quantum Chemistry, 2007