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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Low-barrier hydrogen bond hypothesis in the catalytic triad residue of serine proteases: correlation between structural rearrangement and chemical shifts in the acylation process.
TL;DR: The hydrogen bonding network of the catalytic triad (His57-Asp102-Ser195) of serine protease trypsin, one of the best examples of the LBHB reaction mechanism, is analyzed and it is proved that a slight downfield character of H(epsilon)(1) is originated from a electrostatic interaction between His57 and the backbone carbonyl group of Val213 and Ser214.
Journal ArticleDOI
Observation of 13C NMR Chemical Shifts of Metal Carbides Encapsulated in Fullerenes: Sc2C2@C82, Sc2C2@C84, and Sc3C2@C80†
Yuko Yamazaki,Koji Nakajima,Takatsugu Wakahara,Tsuchiya Tsuchiya,Midori O. Ishitsuka,Yutaka Maeda,Takeshi Akasaka,Markus Waelchli,Naomi Mizorogi,Shigeru Nagase +9 more
TL;DR: The first detection of the C NMR chemical shifts of theC2 unit in Sc2C2@C82(C3v), Sc2 C2@ C84(D2d), and [Sc3C 2@C80(Ih)] is presented by using C-enriched samples and all C N MR chemical shifts are assigned to the cage carbon atoms for the three compounds by 2D INADEQUATE NMR measurements.
Journal ArticleDOI
A quantum mechanical/molecular dynamics/mean field study of acrolein in aqueous solution: analysis of H bonding and bulk effects on spectroscopic properties.
TL;DR: Results show that an integrated hybrid potential rooted in high level quantum mechanical methods using localized basis functions and nonperiodic boundary conditions can be successfully used to improve the understanding, at atomic level, of important spectroscopic observables.
Journal ArticleDOI
Vibrational spectra, molecular structure, NBO, UV, NMR, first order hyperpolarizability, analysis of 4-Methoxy-4";-Nitrobiphenyl by density functional theory
K. Govindarasu,E. Kavitha +1 more
TL;DR: The linear polarizability and first order hyperpolarizability of the studied molecule indicate that the compound is a good candidate of nonlinear optical materials.
Reference BookDOI
Handbook of Relativistic Quantum Chemistry
TL;DR: The Dirac operator as mentioned in this paper is defined as the result of factorization of a second-order differential operator in the Minkowski space, in the case of a single electron, giving the relativistic Dirac Hamiltonian.