Semi-experimental equilibrium structure of pyrazinamide from gas-phase electron diffraction. How much experimental is it?

Tikhonov DS, Vishnevskiy Y, Rykov AN, Grikina OE, Khaikin LS (2017)
JOURNAL OF MOLECULAR STRUCTURE 1132: 20-27.

Zeitschriftenaufsatz | Veröffentlicht | Englisch
 
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Abstract / Bemerkung
A semi-experimental equilibrium structure of free molecules of pyrazinamide has been determined for the first time using gas electron diffraction method. The refinement was carried using regularization of geometry by calculated quantum chemical parameters. It is discussed to which extent is the final structure experimental. A numerical approach for estimation of the amount of experimental information in the refined parameters is suggested. The following values of selected internuclear distances were determined (values are in angstrom with 1 sigma in the parentheses): r(e)(C-pyrazine-C-pyrazine)(av) = 1.397(2), r(e)(N-pyrazine-C-pyrazine)(av) = 1.332(3), r(e)(C-pyrazine-C-amide) = 1.493(1), r(e)(N-amide-C-amide) = 1.335(2), r(e)(O-amide-C-amide) = 1.219(1). The given standard deviations represent pure experimental uncertainties without the influence of regularization. (C) 2016 Elsevier B.V. All rights reserved.
Stichworte
Pyrazinamide; Gas electron diffraction; Regularization; Amount of; information; Heuristic criterion; Quantum chemistry
Erscheinungsjahr
2017
Zeitschriftentitel
JOURNAL OF MOLECULAR STRUCTURE
Band
1132
Seite(n)
20-27
ISSN
0022-2860
eISSN
1872-8014
Page URI
https://pub.uni-bielefeld.de/record/2909068

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Tikhonov DS, Vishnevskiy Y, Rykov AN, Grikina OE, Khaikin LS. Semi-experimental equilibrium structure of pyrazinamide from gas-phase electron diffraction. How much experimental is it? JOURNAL OF MOLECULAR STRUCTURE. 2017;1132:20-27.
Tikhonov, D. S., Vishnevskiy, Y., Rykov, A. N., Grikina, O. E., & Khaikin, L. S. (2017). Semi-experimental equilibrium structure of pyrazinamide from gas-phase electron diffraction. How much experimental is it? JOURNAL OF MOLECULAR STRUCTURE, 1132, 20-27. doi:10.1016/j.molstruc.2016.05.090
Tikhonov, D. S., Vishnevskiy, Y., Rykov, A. N., Grikina, O. E., and Khaikin, L. S. (2017). Semi-experimental equilibrium structure of pyrazinamide from gas-phase electron diffraction. How much experimental is it? JOURNAL OF MOLECULAR STRUCTURE 1132, 20-27.
Tikhonov, D.S., et al., 2017. Semi-experimental equilibrium structure of pyrazinamide from gas-phase electron diffraction. How much experimental is it? JOURNAL OF MOLECULAR STRUCTURE, 1132, p 20-27.
D.S. Tikhonov, et al., “Semi-experimental equilibrium structure of pyrazinamide from gas-phase electron diffraction. How much experimental is it?”, JOURNAL OF MOLECULAR STRUCTURE, vol. 1132, 2017, pp. 20-27.
Tikhonov, D.S., Vishnevskiy, Y., Rykov, A.N., Grikina, O.E., Khaikin, L.S.: Semi-experimental equilibrium structure of pyrazinamide from gas-phase electron diffraction. How much experimental is it? JOURNAL OF MOLECULAR STRUCTURE. 1132, 20-27 (2017).
Tikhonov, Denis S., Vishnevskiy, Yury, Rykov, Anatolii N., Grikina, Olga E., and Khaikin, Leonid S. “Semi-experimental equilibrium structure of pyrazinamide from gas-phase electron diffraction. How much experimental is it?”. JOURNAL OF MOLECULAR STRUCTURE 1132 (2017): 20-27.