Does electron density in bond critical point reflect the formal charge distribution in H-bridges? The case of charge-assisted hydrogen bonds (CAHBs)

被引：34

作者：

Bankiewicz, Barbara ^{[2
]}

Palusiak, Marcin ^{[1
]}

机构：

[1] Univ Lodz, Dept Theoret & Struct Chem, PL-91403 Lodz, Poland

[2] Univ Bialystok, Dept Theoret Chem, PL-15399 Bialystok, Poland

来源：

COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2011年 / 966卷 / 1-3期

关键词：

H-bonding; Charge-assisted hydrogen bond; Electron density; Interaction energy; Quantum Theory of Atoms in Molecules; AB-INITIO CALCULATIONS; CENTER-DOT-O; CRYSTAL-STRUCTURES; PROTON-TRANSFER; TAUTOMERIC COMPETITION; TOPOLOGICAL ANALYSIS; METHOD DEPENDENCE; MP2; ENERGY; BASIS-SETS; X-X;

D O I：

10.1016/j.comptc.2011.02.021

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 charge-assisted hydrogen bond (CAHB) was investigated for a set of H-bridges of N-H center dot center dot center dot Cl type. The properties of these bonds, i.e. interaction energy and electron density measured in a specific point of the bond, were represented as functions of H center dot center dot center dot Cl distance. It appears that the energy of interaction is very strongly affected by formal charges, which may be explained by the presence of efficient interaction between formal ions. Surprisingly, the electron density measured in the H-bond critical point is totally independent of the formal charges. For the given H center dot center dot center dot Cl distance the p(BCP) value is the same, no matter whether neutral molecules or oppositely charged ions interact with each other. (C) 2011 Elsevier B.V. All rights reserved.

引用

页码：113 / 119

页数：7

共 89 条

[1] Charge-assisted hydrogen bonds and halogen-halogen interactions in organic salts:: Benzylammonium benzoates and pentafluorobenzoates
Aakeröy, CB
Beatty, AM
Lorimer, KR
[J]. STRUCTURAL CHEMISTRY, 1999, 10 (03) : 229 - 242
[2] Hydrogen bond vs proton transfer between neutral molecules in the gas phase
Alkorta, I
Rozas, I
Mó, O
Yáñez, M
Elguero, J
[J]. JOURNAL OF PHYSICAL CHEMISTRY A, 2001, 105 (31) : 7481 - 7485
[3] Do coupling constants and chemical shifts provide evidence for the existence of resonance-assisted hydrogen bonds?
Alkorta, I
Elguero, J
Mó, O
Yáñez, M
Del Bene, JE
[J]. MOLECULAR PHYSICS, 2004, 102 (23-24) : 2563 - 2574
[4] Bond length electron density relationships: From covalent bonds to hydrogen bond interactions
Alkorta, I
Rozas, I
Elguero, J
[J]. STRUCTURAL CHEMISTRY, 1998, 9 (04) : 243 - 247
[5] Comparison of electron density properties in frozen and relaxed electronic distributions
Alkorta, I
Elguero, J
Espinosa, E
Mata, I
Molins, E
[J]. JOURNAL OF COMPUTATIONAL CHEMISTRY, 2003, 24 (04) : 416 - 421
[6] How to determine whether intramolecular H•••H interactions can be classified as dihydrogen bonds
Alkorta, Ibon
Elguero, Jose
Grabowski, Slawomir J.
[J]. JOURNAL OF PHYSICAL CHEMISTRY A, 2008, 112 (12) : 2721 - 2727
[7] The Cambridge Structural Database: a quarter of a million crystal structures and rising
Allen, FH
[J]. ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 2002, 58 (3 PART 1): : 380 - 388
[8] PRINCIPLES FOR A DIRECT SCF APPROACH TO LCAO-MO ABINITIO CALCULATIONS
ALMLOF, J
FAEGRI, K
KORSELL, K
[J]. JOURNAL OF COMPUTATIONAL CHEMISTRY, 1982, 3 (03) : 385 - 399
[9] [Anonymous], AIMALL VERSION 09 11
[10] [Anonymous], NATURE HYDROGEN BOND

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