Journal ArticleDOI
Efficient implementation of the gauge-independent atomic orbital method for NMR chemical shift calculations
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This article is published in Journal of the American Chemical Society.The article was published on 1990-11-01. It has received 5862 citations till now. The article focuses on the topics: Chemical shift & Atomic orbital.read more
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DFT M06-2X investigation of alkaline hydrolysis of nitroaromatic compounds.
Frances C. Hill,Liudmyla K. Sviatenko,Liudmyla K. Sviatenko,Leonid Gorb,Sergiy I. Okovytyy,Sergiy I. Okovytyy,Gail S. Blaustein,Jerzy Leszczynski,Jerzy Leszczynski +8 more
TL;DR: Results from this study indicate that the order of increasing resistance to alkaline hydrolysis is TNT, DNT and DNAN.
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Quantum-chemical ab initio study on the adenine-difluorotoluene complex - a mimic for the adenine-thymine base pair
Michael Meyer,Jürgen Sühnel +1 more
TL;DR: The results indicate that DNA polymerase is able to retain high fidelity with base pairs of much smaller interaction energies than found for the conventional Watson-Crick and non-canonical base pairs.
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Enhanced aromaticity of the transition structures for the diels-alder reactions of quinodimethanes: evidence from ab initio and DFT computations
TL;DR: The aromaticity trends in the resulting TSs and products parallel the activation and reaction energies; the extent of aromatization increases with increasing reaction rate and exothermicity, confirming that aromaticity is the driving factor governing cycloadditions involving quinodimethanes.
Journal ArticleDOI
Synthesis and Characterization of Hypoelectronic Tantalaboranes: Comparison of the Geometric and Electronic Structures of [(Cp*TaX)2B5H11] (X = Cl, Br, and I)
K. Geetharani,Bellie Sundaram Krishnamoorthy,Samia Kahlal,Shaikh M. Mobin,Jean-François Halet,Sundargopal Ghosh +5 more
TL;DR: Density functional theory (DFT) calculations at the BP86/TZ2P ZORA level reveal geometries in agreement with the structure determinations, large gaps between the highest occupied molecular orbital (HOMO) and the lowest unoccupied Molecular orbital (LUMO) in accord with their stabilities.
Journal ArticleDOI
Experimental and theoretical NMR determination of isoniazid and sodium p-sulfonatocalix(n)arenes inclusion complexes
João Vitor de Assis,M. G. Teixeira,Cássia G. P. Soares,Juliana Fedoce Lopes,Guilherme S. L. Carvalho,Maria C.S. Lourenço,Mauro V. de Almeida,Wagner B. De Almeida,Sergio Antonio Fernandes +8 more
TL;DR: A comparison between experimental and theoretical ¹H NMR chemical shifts profiles allowed for the inclusion complex characterization confirming the isoniazid inclusion mode which is preferentially through the hydrazide moiety.