Journal ArticleDOI
Infrared spectra of argon matrix-isolated alkali halide salt/water complexes
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This article is published in Journal of the American Chemical Society.The article was published on 1978-04-01. It has received 165 citations till now. The article focuses on the topics: Matrix (chemical analysis) & Halide.read more
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Ab initio study of hydrated sodium halides NaX(H2O)(1-6) (X=F, Cl, Br, and I).
TL;DR: The structures, binding energies, electronic properties, and IR spectroscopic features have been investigated by using the density-functional theory, second-order Moller-Plesset perturbation theory, and coupled clusters theory with single, double, and perturbative triplet excitations.
Journal ArticleDOI
Microsolvation of LiI and CsI in water: anion photoelectron spectroscopy and ab initio calculations.
TL;DR: The work has shown that the structural variation and microsolvation in MI(H2O)n clusters are determined by the delicate balance between ion-ion, ion-water, and water-water interactions, which may have significant implications for the general understanding of salt effects in water solution.
Journal ArticleDOI
Photolysis of alpha-azidoacetophenones: direct detection of triplet alkyl nitrenes in solution.
Pradeep N. D. Singh,Sarah M. Mandel,Rachel M. Robinson,Zhendong Zhu,Roberto Franz,Bruce S. Ault,Anna D. Gudmundsdottir +6 more
TL;DR: The first detection of triplet alkyl nitrenes in fluid solution by laser flash photolysis of alpha-azido acetophenone derivatives was reported in this paper.
Journal ArticleDOI
Interionic Hydration Structures of NaCl in Aqueous Solution: A Combined Study of Quantum Mechanical Cluster Calculations and QM/EFP-MD Simulations
TL;DR: The analysis was able to reveal the most complete interionic structures and their reorganizations of the association process and a strong correlation between the IHSs and interionic distance suggests that not only the solvent reorganization but also the local IHS changes are equally important.
Journal ArticleDOI
Topological characterisation of intermolecular lithium bonding
TL;DR: In this article, Bader's atoms in molecules topological theory were employed to analyse the B3LYP/6-311++G(3d2f,3p2d) electron distributions of several adducts that contain LiF.
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