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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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The optimum contraction of basis sets for calculating spin–spin coupling constants
TL;DR: In this paper, the PCJ-n basis sets, optimized for calculating indirect nuclear spin-spin coupling constants using density functional methods, are re-evaluated for finding the optimum contraction scheme as a compromise between computational efficiency and minimizing contraction errors.
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Ligand versus metal protonation of an iron hydrogenase active site mimic
Gerriet Eilers,Lennart Schwartz,Matthias Stein,Giuseppe Zampella,Luca De Gioia,Sascha Ott,Reiner Lomoth +6 more
TL;DR: The protonation behavior of the iron hydrogenase active-site mimic [Fe2(mu-adt)(CO)4(PMe3)2] (1; adt=N-benzyl-azadithiolate) has been investigated by spectroscopic, electrochemical, and computational methods.
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Do all-metal antiaromatic clusters exist?
TL;DR: As shown by detailed nucleus-independent chemical shift (NICS) analyses of the contributions of each molecular orbital, the very recently reported gas-phase all-metal Al4Li3- anion and its relatives are aromatic rather than antiaromatic.
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Zero-point vibrational effects on proton shieldings: functional-group contributions from ab initio calculations.
TL;DR: It is demonstrated that the vibrational corrections to the hydrogen shieldings are to a large extent transferable from one molecule to another, and no similar transferability has been observed for the vibratory corrections to shielding constants of other nuclei such as carbon, nitrogen, or oxygen.
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Synthesis and characterization of hypoelectronic rhenaboranes. Analysis of the geometric and electronic structures of species following neither borane nor metal cluster electron-counting paradigms.
Boris Le Guennic,Haijun Jiao,Samia Kahlal,Jean-Yves Saillard,Jean-François Halet,Sundargopal Ghosh,Maoyu Shang,Alicia M. Beatty,and Arnold L. Rheingold,Thomas P. Fehlner +9 more
TL;DR: Evidence of the scope of transition metal fragment control of borane geometry suggests the existence of a large class of metallaboranes with structures not found in known boranes or metal clusters.