Journal ArticleDOI
Experimental infrared spectra of matrix isolated complexes of HCl with 4-substituted pyridines. Evaluation of anharmonicity and matrix effects using data from ab initio calculations
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TLDR
In this article, the anharmonicity of the potential energy surface in the hydrogen-bonding region has been investigated for HCl complexes with 4-cyanopyridine, 4-chloropyrine, pyridine and 4-methylpyridine isolated in argon and nitrogen matrices.About:
This article is published in Journal of Molecular Structure.The article was published on 2000-03-14. It has received 13 citations till now. The article focuses on the topics: Anharmonicity & Potential energy surface.read more
Citations
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Predicted NMR Coupling Constants Across Hydrogen Bonds: A Fingerprint for Specifying Hydrogen Bond Type?
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What a difference a decade makes: progress in ab initio studies of the hydrogen bond
TL;DR: In this paper, a summary of the studies of hydrogen-bonded complexes during the decade of the 90's is provided. But, significant discrepancies were observed for others, including complexes of HCl and HBr with ammonia, trimethylamine, and 4-substituted pyridines.
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Vibrational Spectroscopic and NMR Properties of Hydrogen-Bonded Complexes: Do They Tell Us the Same Thing?
TL;DR: In this paper, the authors demonstrate that relationships exist among the X−Y distance in an X−H−Y hydrogen bond, the anharmonic proton-stretching frequency, the 1H NMR chemical shift, and the X −Y spin−spin coupling constant.
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Experimental Matrix Isolation Study and Quantum-Mechanics-Based Normal-Coordinate Analysis of the Anharmonic Infrared Spectrum of Picolinic Acid N-Oxide
TL;DR: This work is, according to its knowledge, the first experimental matrix isolation study of a molecular system with a very short and strong intramolecular OH...O hydrogen bond and includes a satisfying interpretation of its entire infrared spectrum.
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On the relationship between the preferred site of hydrogen bonding and protonation.
TL;DR: Ab initio molecular orbital calculations have been employed to investigate the interactions between a set of basic substrates (B) with H+ and HF, and the interaction between acids of varying strength (AH+) with two bases, vinylamine and furan.
References
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Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules
TL;DR: In this article, two extended basis sets (termed 5-31G and 6 -31G) consisting of atomic orbitals expressed as fixed linear combinations of Gaussian functions are presented for the first row atoms carbon to fluorine.
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Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions
TL;DR: In this paper, a reliable procedure for calculating the electron affinity of an atom and present results for hydrogen, boron, carbon, oxygen, and fluorine (hydrogen is included for completeness).
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The influence of polarization functions on molecular orbital hydrogenation energies
P. C. Hariharan,John A. Pople +1 more
TL;DR: In this paper, a split-valence extended gaussian basis set was used to obtain the LCAO-MO-SCF energies of closed shell species with two non-hydrogen atoms.
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Efficient diffuse function‐augmented basis sets for anion calculations. III. The 3‐21+G basis set for first‐row elements, Li–F
TL;DR: The relatively small diffuse function-augmented basis set, 3-21+G, is shown to describe anion geometries and proton affinities adequately as discussed by the authors.