Published September 1, 2004 | Version v1
Journal article Metadata-only

Solvent effects on 13C and 15N shielding tensors of nitroimidazoles in the condensed phase: a sequential molecular dynamics/quantum mechanics study

Creators

  • 1. Max-Planck-Institut fuer Kohlenforschung, Kaiser-Wilhelm-Platz 1, D-45470 Muelheim an der Ruhr (Germany)
  • 2. Physical Organic Chemistry Group, Departamento de QuImica Organica, Instituto de QuImica, Universidade Federal do Rio de Janeiro, Ilha do Fundao, CT, Bloco A, Laboratory 609, 21949-900, Rio de Janeiro-RJ (Brazil)

Description

15N and 13C NMR chemical shifts for three nitroimidazoles have been calculated and compared with experimental data. The solvent effects on NMR spectra were simulated with the polarizable continuum model (PCM) and an alternative sequential molecular dynamics/quantum mechanics methodology (S-MD/QM). The sampling of the structures for the quantum mechanical calculations is made by using the interval of statistical correlation obtained from the auto-correlation function of the energy. Magnetic shielding tensors were evaluated at the GIAO-B3LYP level using II' basis set. It has been shown that it is essential to incorporate the dynamics and solvent effects in NMR calculations in the condensed phase

Availability note (English)

Available online at http://stacks.iop.org/0953-8984/16/6159/cm4_34_015.pdf or at the Web site for the Journal of Physics. Condensed Matter (ISSN 1361-648X) http://www.iop.org/

Additional details

Identifiers

URL
http://stacks.iop.org/0953-8984/16/6159/cm4_34_015.pdf; http://www.iop.org/;
DOI
10.1088/0953-8984/16/34/015;
PII
S0953-8984(04)78082-0;

Publishing Information

Journal Title
Journal of Physics. Condensed Matter
Journal Volume
16
Journal Issue
34
Journal Page Range
p. 6159-6170
ISSN
0953-8984
CODEN
JCOMEL

INIS

Country of Publication
United Kingdom
Country of Input or Organization
International Atomic Energy Agency (IAEA)
INIS RN
36032414
Subject category
S75: CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY;
Descriptors DEI
CARBON 13; CHEMICAL SHIFT; COMPARATIVE EVALUATIONS; CORRELATION FUNCTIONS; CORRELATIONS; MAGNETIC SHIELDING; MOLECULAR DYNAMICS METHOD; NITROGEN 15; NMR SPECTRA; NUCLEAR MAGNETIC RESONANCE; QUANTUM MECHANICS; SOLVENTS; TENSORS
Descriptors DEC
CALCULATION METHODS; CARBON ISOTOPES; EVALUATION; EVEN-ODD NUCLEI; FUNCTIONS; ISOTOPES; LIGHT NUCLEI; MAGNETIC RESONANCE; MECHANICS; NITROGEN ISOTOPES; NUCLEI; ODD-EVEN NUCLEI; RESONANCE; SHIELDING; SPECTRA; STABLE ISOTOPES