The Bond Analysis Techniques (ELF and Maximum Probability Domains) Application to a Family of Models Relevant to Bio-Inorganic Chemistry

被引：21

作者：

Causa, Mauro ^{[1
]}

D'Amore, Maddalena ^{[1
]}

Garzillo, Carmine ^{[2
]}

Gentile, Francesco Silvio ^{[3
,4
]}

Savin, Andreas ^{[5
]}

机构：

[1] Univ Naples Federico II, Dipartimento Sci Chim, I-80126 Naples, Italy

[2] Univ Naples Federico II, Dipartimento Sci Med Prevent, I-80131 Naples, Italy

[3] CRIB, Italian Inst Technol, Naples, Italy

[4] Univ Naples Federico II, Dipartimento Ingn Mat & Prod, I-80125 Naples, Italy

[5] Univ Paris 06, Chim Theor Lab, Paris, France

来源：

APPLICATIONS OF DENSITY FUNCTIONAL THEORY TO BIOLOGICAL AND BIOINORGANIC CHEMISTRY | 2013年 / 150卷

关键词：

Density functional theory; Electron localization function; Maximum probability domains; Molecular orbitals; ELECTRON LOCALIZATION FUNCTION; SOLID-STATE STRUCTURES; AB-INITIO; TOPOLOGICAL ANALYSIS; PORPHYRIN; SPACE; LOCALIZABILITY; ELEMENTS;

D O I：

10.1007/978-3-642-32750-6_4

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

Electron Localization Function (ELF) and Maximum Probability Domain (MPD) analyses have been applied to model metal-porphyrins and show compatible and complementary results. ELF basins are quite different from MPDs, but are a necessary starting point for optimizing them. The analyses of the bond between the metal and porphyrin do not show significant differences between non-transition and transition metals. In all the cases considered, we find signatures characteristic of essentially ionic bonds.

引用

页码：119 / 141

页数：23

共 54 条

[21] CANONICAL CONFIGURATIONAL INTERACTION PROCEDURE
FOSTER, JM
BOYS, SF
[J]. REVIEWS OF MODERN PHYSICS, 1960, 32 (02) : 300 - 302
[22] EDF:: Computing electron number probability distribution functions in real space from molecular wave functions
Francisco, E.
Pendas, A. Martin
Blanco, M. A.
[J]. COMPUTER PHYSICS COMMUNICATIONS, 2008, 178 (08) : 621 - 634
[23] Does the topological approach characterize the hydrogen bond?
Fuster, F
Silvi, B
[J]. THEORETICAL CHEMISTRY ACCOUNTS, 2000, 104 (01) : 13 - 21
[24] HOW TO RESOLVE ORBITAL AMBIGUITY TO OBTAIN ORBITAL SET WHICH IS STABLE TO AN EXCITATION
HIRAO, K
[J]. JOURNAL OF CHEMICAL PHYSICS, 1974, 61 (08) : 3247 - 3252
[25] Atomic shells from the electron localizability in momentum space
Kohout, M
Wagner, FR
Grin, Y
[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2006, 106 (07) : 1499 - 1507
[26] A measure of electron localizability
Kohout, M
[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2004, 97 (01) : 651 - 658
[27] Kokalj A, 2003, COMP MATER SCI, V28, P55
[28] Understanding hydrogen scrambling and infrared spectrum of bare CH5+ based on ab initio simulations
Kumar, P
Marx, D
[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2006, 8 (05) : 573 - 586
[29] PHYSICAL MECHANISM OF CHEMICAL BOND
KUTZELNIGG, W
[J]. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 1973, 12 (07) : 546 - 562
[30] Laisk A, 2009, ADV PHOTOSYNTHESIS R

← 1 2 3 4 5 6 →