Computational NMR investigation of radiosensitizer in solution

被引：10

作者：

Ramalho, Teodorico C. ^{[1
]}

Da Cunha, Elaine F. F. ^{[1
]}

Peixoto, Fernando C. ^{[2
]}

Figueroa-Villar, Jose Daniel ^{[2
]}

机构：

[1] Univ Fed Lavras UFLA, Dept Quim, BR-37200000 Lavras, MG, Brazil

[2] Inst Mil Engn, Dept Quim, BR-22290270 Rio De Janeiro, Brazil

来源：

JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY | 2008年 / 7卷 / 01期

关键词：

C-13; N-15; NMR; molecular dynamics; solvent effect; theoretical calculations;

D O I：

10.1142/S0219633608003575

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

N-15 and C-13 NMR chemical shifts for four radiosensitizers have been calculated and compared with experimental data. The thermal and solvent effects on NMR spectra were simulated with the polarizable continuum model and an alternative molecular dynamics/quantum mechanics methodology. Magnetic shielding tensors were evaluated at the GIAO-B3LYP and GIAO-OPBE level using II' and 6-311+(2D,P) basis sets, showing that it is essential to incorporate the dynamics and solvent effects on NMR calculations in condensed phases.

引用

页码：37 / 52

页数：16

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