High-level ab-initio calculation of gas-phase NMR chemical shifts and secondary isotope effects of methanol

被引：24

作者：

Auer, Alexander A. ^{[1
]}

机构：

[1] Tech Univ Chemnitz, Dept Chem, D-09111 Chemnitz, Germany

来源：

CHEMICAL PHYSICS LETTERS | 2009年 / 467卷 / 4-6期

关键词：

MAGNETIC SHIELDING SCALE; GENERALIZED GRADIENT APPROXIMATION; MOLECULAR ELECTRONIC-STRUCTURE; GAUSSIAN-BASIS SETS; FULL CCSDT MODEL; 2ND DERIVATIVES; CONSTANTS; C-13; EXCHANGE; IMPLEMENTATION;

D O I：

10.1016/j.cplett.2008.11.029

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

In this contribution high-level ab-initio calculations of the chemical shifts of methanol including zero-point vibrational and temperature corrections are presented. For the first time, secondary isotope effects have been calculated via second order vibrational perturbation theory. In comparison with recent experimental gas-phase data and in contrast to other quantum-chemical methods the results are consistent and in very good agreement with the experimental (13)C, (17)O and (1)H chemical shifts reported by Makulski [ W. Makulski, J. Mol. Struct. 872 ( 2008) 81]. Secondary isotope effects can be calculated with remarkable accuracy of a few hundredths of a ppm in comparison to experiment. (c) 2008 Elsevier B. V. All rights reserved.

引用

页码：230 / 232

页数：3

共 39 条

[1] Toward chemical accuracy in the computation of NMR shieldings: the PBE0 model [J].

Adamo, C ;

Barone, V .

CHEMICAL PHYSICS LETTERS, 1998, 298 (1-3) :113-119

[2]

[Anonymous], SPEC PERIOD REP NUCL

[3]

[Anonymous], 2005, MOL EL STRUCT PROGR

[4] Quantitative prediction of gas-phase 13C nuclear magnetic shielding constants [J].

Auer, AA ;

Gauss, J ;

Stanton, JF .

JOURNAL OF CHEMICAL PHYSICS, 2003, 118 (23) :10407-10417

[5] DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].

BECKE, AD .

JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) :5648-5652

[6] DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR [J].

BECKE, AD .

PHYSICAL REVIEW A, 1988, 38 (06) :3098-3100

[7] SELF-CONSISTENT PERTURBATION-THEORY OF DIAMAGNETISM .1. GAUGE-INVARIANT LCAO METHOD FOR NMR CHEMICAL-SHIFTS [J].

DITCHFIELD, R .

MOLECULAR PHYSICS, 1974, 27 (04) :789-807

[8] Isotope effects on nuclear magnetic shieldings calculated by including zero-point vibration corrections: the VMF approach [J].

Dransfeld, A .

CHEMICAL PHYSICS, 2004, 298 (1-3) :47-53

[9] GAUSSIAN-BASIS SETS FOR USE IN CORRELATED MOLECULAR CALCULATIONS .1. THE ATOMS BORON THROUGH NEON AND HYDROGEN [J].

DUNNING, TH .

JOURNAL OF CHEMICAL PHYSICS, 1989, 90 (02) :1007-1023

[10] Perturbative treatment of triple excitations in coupled-cluster calculations of nuclear magnetic shielding constants [J].

Gauss, J ;

Stanton, JF .

JOURNAL OF CHEMICAL PHYSICS, 1996, 104 (07) :2574-2583

← 1 2 3 4 →