Effect of Co-Ordination Chemistry and Oxidation State on the 207Pb Magnetic-Shielding Tensor: A DFT/ZORA Investigation

被引：16

作者：

Alkan, Fahri ^{[1
]}

Dybowski, C. ^{[1
]}

机构：

[1] Univ Delaware, Dept Chem & Biochem, Newark, DE 19716 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2016年 / 120卷 / 01期

基金：

美国国家科学基金会;

关键词：

NMR CHEMICAL-SHIFTS; DENSITY-FUNCTIONAL CALCULATIONS; ORDER REGULAR APPROXIMATION; CRYSTAL-STRUCTURE; CORRELATION-ENERGY; HEAVY-NUCLEI; PARAMETERS; LEAD(II); (2,6-ME2C6H3S)(2)PB; COMPUTATIONS;

D O I：

10.1021/acs.jpca.5b10991

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：

The magnetic shielding tensor of 207Pb is calculated for various solids exhibiting (1) a holodirected lead(II) center containing a stereochemically inactive lone pair, (2) a hemidirected lead(II) center with a stereochemically active lone-pair, or (3) a lead(IV) center. Tensors investigated at the scalar relativistic level are compared with those calculated with the full ZORA/spin-orbit Hamiltonian. The effect of using GGA density functionals is compared to the use of hybrid density functionals.

引用

页码：161 / 168

页数：8

共 85 条

[1] Chemical-shift tensors of heavy nuclei in network solids: a DFT/ZORA investigation of 207Pb chemical-shift tensors using the bond-valence method [J].

Alkan, Fahri ;

Dybowski, C. .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2015, 17 (38) :25014-25026

[2] Calculation of chemical-shift tensors of heavy nuclei: a DFT/ZORA investigation of 199Hg chemical-shift tensors in solids, and the effects of cluster size and electronic-state approximations [J].

Alkan, Fahri ;

Dybowski, C. .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2014, 16 (27) :14298-14308

[3]

[Anonymous], 2014, THEOR CHEM

[4] THE ORTHORHOMBIC STRUCTURE OF CaCO3, SrCO3, PbCO3 AND BaCO3: LINEAR STRUCTURAL TRENDS [J].

Antao, Sytle M. ;

Hassan, Ishmael .

CANADIAN MINERALOGIST, 2009, 47 (05) :1245-1255

[5] Scalar Relativistic Computations of Nuclear Magnetic Shielding and g-Shifts with the Zeroth-Order Regular Approximation and Range-Separated Hybrid Density Functionals [J].

Aquino, Fredy ;

Govind, Niranjan ;

Autschbach, Jochen .

JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2011, 7 (10) :3278-3292

[6] Relativistic density-functional computations of the chemical shift of 129Xe in Xe@C60 [J].

Autschbach, J ;

Zurek, E .

JOURNAL OF PHYSICAL CHEMISTRY A, 2003, 107 (24) :4967-4972

[7]

Autschbach J., 2002, ENCY NUCL MAGNETIC R, V9, P306

[8] Relativistic calculations of magnetic resonance parameters: background and some recent developments [J].

Autschbach, Jochen .

PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 2014, 372 (2011)

[9] The role of the exchange-correlation response kernel and scaling corrections in relativistic density functional nuclear magnetic shielding calculations with the zeroth-order regular approximation [J].

Autschbach, Jochen .

MOLECULAR PHYSICS, 2013, 111 (16-17) :2544-2554

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

BECKE, AD .

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

← 1 2 3 4 5 6 7 8 9 →