Rovibrational and temperature effects in theoretical studies of NMR parameters

Publikation: Bidrag til bog/antologi/rapport › Bidrag til bog/antologi › Forskning › fagfællebedømt

Standard

Rovibrational and temperature effects in theoretical studies of NMR parameters. / Faber, Rasmus; Kaminsky, Jakub; Sauer, Stephan P. A.

Gas Phase NMR. red. / Karol Jackowski; Michal Jaszuński. Royal Society of Chemistry, 2016. s. 218-266 (New Developments in NMR, Bind 6).

Publikation: Bidrag til bog/antologi/rapport › Bidrag til bog/antologi › Forskning › fagfællebedømt

Harvard

Faber, R, Kaminsky, J & Sauer, SPA 2016, Rovibrational and temperature effects in theoretical studies of NMR parameters. i K Jackowski & M Jaszuński (red), Gas Phase NMR. Royal Society of Chemistry, New Developments in NMR, bind 6, s. 218-266. https://doi.org/10.1039/9781782623816-00218

APA

Faber, R., Kaminsky, J., & Sauer, S. P. A. (2016). Rovibrational and temperature effects in theoretical studies of NMR parameters. I K. Jackowski, & M. Jaszuński (red.), Gas Phase NMR (s. 218-266). Royal Society of Chemistry. New Developments in NMR Bind 6 https://doi.org/10.1039/9781782623816-00218

Vancouver

Faber R, Kaminsky J, Sauer SPA. Rovibrational and temperature effects in theoretical studies of NMR parameters. I Jackowski K, Jaszuński M, red., Gas Phase NMR. Royal Society of Chemistry. 2016. s. 218-266. (New Developments in NMR, Bind 6). https://doi.org/10.1039/9781782623816-00218

Author

Faber, Rasmus ; Kaminsky, Jakub ; Sauer, Stephan P. A. / Rovibrational and temperature effects in theoretical studies of NMR parameters. Gas Phase NMR. red. / Karol Jackowski ; Michal Jaszuński. Royal Society of Chemistry, 2016. s. 218-266 (New Developments in NMR, Bind 6).

Bibtex

@inbook{4eaab522ca47440cb94878767682ee89,
title = "Rovibrational and temperature effects in theoretical studies of NMR parameters",
abstract = "The demand for high precision calculations of NMR shieldings (or their related values, chemical shifts δ) and spin-spin coupling constants facilitating and supporting detailed interpretations of NMR spectra increases hand in hand with the development of computational techniques and hardware resources. Highly sophisticated calculations including even relativistic effects are nowadays possible for these properties. However, NMR parameters depend not only on molecular structure and environment but also on molecular flexibility and temperature and the apparent success of theoretical predictions for molecular equilibrium geometries creates a demand for zero point vibrational and temperature corrections. In this chapter we describe briefly the theory behind rovibrational corrections and review then some important contributions to this field.",
author = "Rasmus Faber and Jakub Kaminsky and Sauer, {Stephan P. A.}",
year = "2016",
doi = "10.1039/9781782623816-00218",
language = "English",
isbn = "978-1-78262-161-4",
series = "New Developments in NMR",
publisher = "Royal Society of Chemistry",
pages = "218--266",
editor = "Karol Jackowski and Michal Jaszu{\'n}ski",
booktitle = "Gas Phase NMR",
address = "United Kingdom",

}

RIS

TY - CHAP

T1 - Rovibrational and temperature effects in theoretical studies of NMR parameters

AU - Faber, Rasmus

AU - Kaminsky, Jakub

AU - Sauer, Stephan P. A.

PY - 2016

Y1 - 2016

N2 - The demand for high precision calculations of NMR shieldings (or their related values, chemical shifts δ) and spin-spin coupling constants facilitating and supporting detailed interpretations of NMR spectra increases hand in hand with the development of computational techniques and hardware resources. Highly sophisticated calculations including even relativistic effects are nowadays possible for these properties. However, NMR parameters depend not only on molecular structure and environment but also on molecular flexibility and temperature and the apparent success of theoretical predictions for molecular equilibrium geometries creates a demand for zero point vibrational and temperature corrections. In this chapter we describe briefly the theory behind rovibrational corrections and review then some important contributions to this field.

AB - The demand for high precision calculations of NMR shieldings (or their related values, chemical shifts δ) and spin-spin coupling constants facilitating and supporting detailed interpretations of NMR spectra increases hand in hand with the development of computational techniques and hardware resources. Highly sophisticated calculations including even relativistic effects are nowadays possible for these properties. However, NMR parameters depend not only on molecular structure and environment but also on molecular flexibility and temperature and the apparent success of theoretical predictions for molecular equilibrium geometries creates a demand for zero point vibrational and temperature corrections. In this chapter we describe briefly the theory behind rovibrational corrections and review then some important contributions to this field.

U2 - 10.1039/9781782623816-00218

DO - 10.1039/9781782623816-00218

M3 - Book chapter

SN - 978-1-78262-161-4

T3 - New Developments in NMR

SP - 218

EP - 266

BT - Gas Phase NMR

A2 - Jackowski, Karol

A2 - Jaszuński, Michal

PB - Royal Society of Chemistry

ER -

ID: 144751167